We numerically study the general valley polarization and anomalous Hall effect in van der Waals(vdW)heterostructures based on monolayer jacutingaite family materials Pt2AX3(A=Hg,Cd,Zn;X=S,Se,Te).We perform a systemati...We numerically study the general valley polarization and anomalous Hall effect in van der Waals(vdW)heterostructures based on monolayer jacutingaite family materials Pt2AX3(A=Hg,Cd,Zn;X=S,Se,Te).We perform a systematic study on the atomic,electronic,and topological properties of vdW heterostructures composed of monolayer Pt2AX3 and two-dimensional ferromagnetic insulators.We show that four kinds of vdW heterostructures exhibit valley-polarized quantum anomalous Hall phase,i.e.,Pt_(2)HgS_(3)/NiBr_(2),Pt_(2)HgSe_(3)/CoBr_(2),Pt_(2)HgSe_(3)/NiBr_(2),and Pt_(2)ZnS_(3)/CoBr_(2),with a maximum valley splitting of 134.2 meV in Pt_(2)HgSe_(3)/NiBr_(2) and sizable global band gap of 58.8 meV in Pt_(2)HgS_(3)/NiBr_(2).Our findings demonstrate an ideal platform to implement applications on topological valleytronics.展开更多
Room temperature ferroelectric thin films are the key element of high-density nonvolatile memories in modern electronics. However, with the further miniaturization of the electronic devices beyond the Moore’s law, co...Room temperature ferroelectric thin films are the key element of high-density nonvolatile memories in modern electronics. However, with the further miniaturization of the electronic devices beyond the Moore’s law, conventional ferroelectrics suffer great challenge arising from the critical thickness effect, where the ferroelectricity is unstable if the film thickness is reduced to nanometer or single atomic layer limit. Two-dimensional(2D) materials, thanks to their stable layered structure, saturate interfacial chemistry, weak interlayer couplings, and the benefit of preparing stable ultra-thin film at 2D limit, are promising for exploring 2D ferroelectricity and related device applications. Therefore, it provides an effective approach to overcome the limitation in conventional ferroelectrics with the study of 2D ferroelectricity in van der Waals(vdW) materials. In this review article,we briefly introduce recent progresses on 2D ferroelectricity in layered vdW materials. We will highlight the study on atomically thin α-In2Se3, which is an emergent ferroelectric semiconductor with the coupled in-plane and out-of-plane ferroelectricity. Furthermore, two prototype ferroelectric devices based on ferroelectric α-In2Se3 will also be reviewed.展开更多
The electric control of magnetic properties based on magnetoelectric effect is crucial for the development of future data storage devices.Here,based on first-principles calculations,a strong magnetoelectric effect is ...The electric control of magnetic properties based on magnetoelectric effect is crucial for the development of future data storage devices.Here,based on first-principles calculations,a strong magnetoelectric effect is proposed to effectively switch on/off the magnetic states as well as alter the in-plane/perpendicular easy axes of metal-phthalocyanine molecules(MPc)by reversing the electric polarization of the underlying two-dimensional(2D)ferroelectric a-In2Se3 substrate with the application of an external electric field.The mechanism originates from the different hybridization between the molecule and the ferroelectric substrate in which the different electronic states of surface Se layer play a dominant role.Moreover,the magnetic moments and magnetic anisotropy energies(MAE)of OsPc/In2Se3 can be further largely enhanced by a functionalized atom atop the OsPc molecule.The I-OsPc/In2Se3 system possesses large MAE up to 30 meV at both polarization directions,which is sufficient for room-temperature applications.These findings provide a feasible scheme to realize ferroelectric control of magnetic states in 2D limit,which have great potential for applications in nanoscale electronics and spintronics.展开更多
Contrasting room-temperature hydrogen sensing behaviors have been revealed for Pt-TiO2 and Pt-SnO2 composite nanoceramics. In the case of the Pt-TiO2 nanoceramics, the ultrahigh hydrogen sensitivities are lost abruptl...Contrasting room-temperature hydrogen sensing behaviors have been revealed for Pt-TiO2 and Pt-SnO2 composite nanoceramics. In the case of the Pt-TiO2 nanoceramics, the ultrahigh hydrogen sensitivities are lost abruptly when the oxygen/hydrogen concentration ratio in ambient atmosphere reaches a critical value. However, in the case of the Pt-SnO2 nanoceramics, such a phenomenon does not occur, and the extraordinary room-temperature hydrogen sensing capabilities are observed in the presence of oxygen in air. Our combined experimental and theoretical investigations establish a unified mechanism for both the systems, which is rooted in hydrogen chemisorption on the surface and interstitial lattice sites of SnO2 and TiO2; the difference in stability of the chemisorbed hydrogen on SnO2 and TiO2 is considered responsible for the contrasting hydrogen sensing capabilities. The central findings are helpful in enriching our microscopic understanding of hydrogen interaction with various metal oxide semiconductors （MOSs） at room temperature in varying mixed gaseous concentrations, and they could be instrumental in developing reliable room-temperature hydrogen sensors based on bulk MOSs.展开更多
A method based on the adsorption of ions on the surface of two-dimensional （2D） nanosheets has been developed for photocatalytic COz reduction. Isolated Bi ions, confined on the surface of TiO2 nanosheets using a si...A method based on the adsorption of ions on the surface of two-dimensional （2D） nanosheets has been developed for photocatalytic COz reduction. Isolated Bi ions, confined on the surface of TiO2 nanosheets using a simple ionic adsorption method facilitate the formation of a built-in electric field that effectively promotes charge carrier separation. This leads to an improved performance of the photocatalytic COa reduction process with the preferred conversion to CH4. The proposed surface ion-adsorption method is expected to provide an effective approach for the design of highly efficient photocatalytic systems. These findings could be very valuable in photocatalytic CO2 reduction applications.展开更多
We used first-principles calculations to conduct a comparative study of the structure and the electronic and magnetic properties of SrTiO3 doped with a transition metal（TM）, namely, Cr, Mn, Fe, Co, or Ni. The calcul...We used first-principles calculations to conduct a comparative study of the structure and the electronic and magnetic properties of SrTiO3 doped with a transition metal（TM）, namely, Cr, Mn, Fe, Co, or Ni. The calculated formation energies indicate that compared with Sr, Ti can be substituted more easily by the TM ions. The band structures show that SrTi0.875Cr0.125O3 and SrTi0.875Co0.125O3 are half metals, SrTio.sTDFe0.125O3 is a metal, and SrTi0.875Mn0.125O3 is a semiconductor. The 3d TM-doped SrTiO3 exhibits various magnetic properties, ranging from ferromagnetism （Cr-, Fe-, and Co-doped SrTiO3） to antiferromagnetism （Mn-doped SrTiO3） and nonmagnetism （Ni-doped SrTiO3）. The total magnetic moments are 4.0#8, 6.23μ8, and 2.0μ8 for SrTi0.75Cr0.25O3, SrTi0.75Fe0.25O3, and SrTi0.75Co0.25O3, respectively. Room-temperature ferromagnetism can be expected in Cr-, Fe-, and Co-doped SrTiO3, which agrees with the experimental observations. The electronic structure calculations show that the spin polarizations of the 3d states of the TM atoms are responsible for the ferromagnetism in these compounds. The magnetism of TM-doped SrTiO3 is explained by the hybridization between the TM-3d states and the O-2p states.展开更多
We numerically investigate the mesoscopic electronic transport properties of Bernal-stacked bilayer/trilayer graphene connected with four monolayer graphene terminals.In armchair-terminated metallic bilayer graphene,w...We numerically investigate the mesoscopic electronic transport properties of Bernal-stacked bilayer/trilayer graphene connected with four monolayer graphene terminals.In armchair-terminated metallic bilayer graphene,we show that the current from one incoming terminal can be equally partitioned into other three outgoing terminals near the charge-neutrality point,and the conductance periodically fluctuates,which is independent of the ribbon width but influenced by the interlayer hopping energy.This finding can be clearly understood by using the wave function matching method,in which a quantitative relationship between the periodicity,Fermi energy,and interlayer hopping energy can be reached.Interestingly,for the trilayer case,when the Fermi energy is located around the charge-neutrality point,the fractional quantized conductance 1/(4e 2h)can be achieved when system exceeds a critical length.展开更多
We study theoretically the construction of topological conducting domain walls with a finite width between AB/BA stacking regions via finite element method in bilayer graphene systems with tunable commensurate twistin...We study theoretically the construction of topological conducting domain walls with a finite width between AB/BA stacking regions via finite element method in bilayer graphene systems with tunable commensurate twisting angles.We find that the smaller is the twisting angle,the more significant the lattice reconstruction would be,so that sharper domain boundaries declare their existence.We subsequently study the quantum transport properties of topological zero-line modes which can exist because of the said domain boundaries via Green’s function method and Landauer–Büttiker formalism,and find that in scattering regions with triintersectional conducting channels,topological zero-line modes both exhibit robust behavior exemplified as the saturated total transmission Gtot≈2e_(2)/h and obey a specific pseudospin-conserving current partition law among the branch transport channels.The former property is unaffected by Aharonov–Bohm effect due to a weak perpendicular magnetic field,but the latter is not.Results from our genuine bilayer hexagonal system suggest a twisting angle aroundθ≈0.1°for those properties to be expected,consistent with the existing experimental reports.展开更多
The electronic structure of two-dimensional(2D)materials are inherently prone to environmental perturbations,which may pose significant challenges to their applications in electronic or optoelectronic devices.A 2D mat...The electronic structure of two-dimensional(2D)materials are inherently prone to environmental perturbations,which may pose significant challenges to their applications in electronic or optoelectronic devices.A 2D material couples with its environment through two mechanisms:local chemical coupling and nonlocal dielectric screening effects.The local chemical coupling is often difficult to predict or control experimentally.Nonlocal dielectric screening,on the other hand,can be tuned by choosing the substrates or layer thickness in a controllable manner.Therefore,a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling effects.Here it is demonstrated that the recently synthesized MoSi_(2)N_(4)is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling effects.Detailed many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSi_(2)N_(4)are shielded from the direct chemical coupling effects,but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening effects.This unique property,together with the moderate band gap and the thermodynamic and mechanical stability of this material,paves the way for a range of applications of MoSi_(2)N_(4)in areas including energy,2D electronics,and optoelectronics.展开更多
We theoretically investigate the conductance fluctuation of two-terminal device in Sierpinski carpets.We find that,for the circular orthogonal ensemble(COE),the conductance fluctuation does not display a universal fea...We theoretically investigate the conductance fluctuation of two-terminal device in Sierpinski carpets.We find that,for the circular orthogonal ensemble(COE),the conductance fluctuation does not display a universal feature;but for circular unitary ensemble(CUE)without time-reversal symmetry or circular symplectic ensemble(CSE)without spin-rotational symmetry,the conductance fluctuation can reach an identical universal value of 0.74+0.01(e^2/h).We further find that the conductance distributions around the critical disorder strength for both CUE and CSE systems share the similar distribution forms.Our findings provide a better understanding of the electronic transport properties of the regular fractal structure.展开更多
We theoretically demonstrate that the electronic second-order topological insulator with robust corner states,having a buckled honeycomb lattice, can be realized in bismuthene by inducing in-plane magnetization. Based...We theoretically demonstrate that the electronic second-order topological insulator with robust corner states,having a buckled honeycomb lattice, can be realized in bismuthene by inducing in-plane magnetization. Based on the sp^(3) Slater–Koster tight-binding model with parameters extracted from first-principles results, we show that spin-helical edge states along zigzag boundaries are gapped out by the in-plane magnetization whereas four robust in-gap electronic corner states at the intersection between two zigzag boundaries arise. By regulating the orientation of in-plane magnetization, we show different position distribution of four corner states with different energies. Nevertheless, it respects some spatial symmetries and thus can protect the higher-order topological phase. Combined with the Kane–Mele model, we discuss the influence of the magnetization orientation on the position distribution of corner states.展开更多
Topological materials are a new and rapidly expanding class of quantum matter. To date, identification of the topological nature of a given compound material demands specific determination of the appropriate topologic...Topological materials are a new and rapidly expanding class of quantum matter. To date, identification of the topological nature of a given compound material demands specific determination of the appropriate topological invariant through detailed electronic structure calculations. Here we present an efficient criterion that allows ready screening of potential topological materials, using topological insulators as prototypical examples. The criterion is inherently tied to the band inversion induced by spin-orbit coupling,and is uniquely defined by a minimal number of two elemental physical properties of the constituent elements: the atomic number and Pauling electronegativity. The validity and predictive power of the criterion is demonstrated by rationalizing many known topological insulators and potential candidates in the tetradymite and half-Heusler families, and the underlying design principle is naturally also extendable to predictive discoveries of other classes of topological materials.展开更多
The present study pertains to the trilayer graphene in the presence of spin orbit coupling to probe the quantum spin/valley Hall effect. The spin Chern-number Cs for energy-bands of trilayer graphene having the essenc...The present study pertains to the trilayer graphene in the presence of spin orbit coupling to probe the quantum spin/valley Hall effect. The spin Chern-number Cs for energy-bands of trilayer graphene having the essence of intrinsic spin-orbit coupling is analytically calculated. We find that for each valley and spin, Cs is three times larger in trilayer graphene as compared to single layer graphene. Since the spin Chern-number corresponds to the number of edge states, consequently the trilayer graphene has edge states, three times more in comparison to single layer graphene. We also study the trilayer graphene in the presence of both electric-field and intrinsic spin-orbit coupling and investigate that the trilayer graphene goes through a phase transition from a quantum spin Hall state to a quantum valley Hall state when the strength of the electric field exceeds the intrinsic spin coupling strength. The robustness of the associated topological bulk-state of the trilayer graphene is evaluated by adding various perturbations such as Rashba spin-orbit （RSO） interaction αR, and exchange-magnetization M. In addition, we consider a theoretical model, where only one of the outer layers in trilayer graphene has the essence of intrinsic spin-orbit coupling, while the other two layers have zero intrinsic spin-orbit coupling. Although the first Chern number is non-zero for individual valleys of trilayer graphene in this model, however, we find that the system cannot be regarded as a topological insulator because the system as a whole is not gaped.展开更多
We systematically studied the influence of magnetic field on zero-line modes (ZLMs) in graphene and demonstrated the physical origin of their enhanced robustness by employing noneqnilibrium Green's functions and t...We systematically studied the influence of magnetic field on zero-line modes (ZLMs) in graphene and demonstrated the physical origin of their enhanced robustness by employing noneqnilibrium Green's functions and the Landauer Biittiker formula. We found that a perpendicular magnetic field can separate the wavefunctions of the counter-propagating kink states into opposite directions. Specifically, the separation vanishes at the charge neutrality point and increases as the Fermi level deviates from the charge neutrality point and can reach a magnitude comparable to the wavefunction spread at a moderate field strength. Such spatial separation of oppositely propagating ZLMs effectively suppresses backseattering and is more significant under zigzag boundary condition thail under armchair boundary condition. Moreover, the presence of magnetic field enlarges the bulk gap and suppresses the bound states, thereby further reducing the scattering. These mechanisms effectively increase the mean free paths of the ZLMs to approximately 1 |ini in the presence of a disorder.展开更多
Topologically non-trivial superconductivity,or more succinctly known as chiral superconductivity,is a new property of quantum matter actively chased after by today’s condensed matter community.The motivations for suc...Topologically non-trivial superconductivity,or more succinctly known as chiral superconductivity,is a new property of quantum matter actively chased after by today’s condensed matter community.The motivations for such research efforts are mainly twofold.For one,it is naturally intriguing to integrate superconductivity and topology,respectively among the most fundamental and stimulating concepts in physics and mathematics.For the other,prop-展开更多
Novel two-dimensional thermoelectric materials have attracted significant attention in the field of thermoelectric due to their low lattice thermal conductivity.A comprehensive understanding of their microscopic struc...Novel two-dimensional thermoelectric materials have attracted significant attention in the field of thermoelectric due to their low lattice thermal conductivity.A comprehensive understanding of their microscopic structures is crucial for driving further the optimization of materials properties and developing novel functional materials.Here,by using in situ scanning tunneling microscopy,we report the atomic layer evolution and surface reconstruction on the cleaved thermoelectric material KCu_(4)Se_(3) for the first time.We clearly revealed each atomic layer,including the naturally cleaved K atomic layer,the intermediate Se^(2-)atomic layer,and the Se^(-)atomic layer that emerges in the thermodynamic-stable state.Departing from the maj ority of studies that predominantly concentrate on macroscopic measurements of the charge transport,our results reveal the coexistence of potassium disorder and complex reconstructed patterns of selenium,which potentially influences charge carrier and lattice dynamics.These results provide direct insight into the surface microstructures and evolution of KCu_(4)Se_(3),and shed useful light on designing functional materials with superior performance.展开更多
Two-dimensional systems that simultaneously harbor superconductivity and nontrivial band topology may serve as appealing platforms for realizing topological superconductivity with promising applications in fault-toler...Two-dimensional systems that simultaneously harbor superconductivity and nontrivial band topology may serve as appealing platforms for realizing topological superconductivity with promising applications in fault-tolerant quantum computing.Here,based on first-principles calculations,we show that monolayered Co N and Co P with the isovalent Fe Se-like structure are stable in freestanding form,even though their known bulk phases have no resemblance to layering.The two systems are further revealed to display intrinsic band inversions due to crystal field splitting,and such orderings are preserved with the inclusion of spin-orbit coupling(SOC),which otherwise is able to open a curved band gap,yielding a non-zero Z2 topological invariant in each case.Such a mechanism of topologicalization is distinctly contrasted with that identified recently for the closely related monolayers of CoX(X=As,Sb,Bi),where the SOC plays an indispensable role in causing a nontrivial band inversion.Next,we demonstrate that,by applying equi-biaxial tensile strain,the electron-phonon coupling strength in monolayered CoN can be significantly enhanced,yielding a superconducting transition temperature(Tc)up to 7-12 K for the Coulomb pseudopotential ofμ*=0.2-0.1,while the CoP monolayer shows very low Tc even under pronounced strain.Their different superconducting behaviors can be attributed to different variations in lattice softening and electronic density of states around the Fermi level upon pressuring.Our central findings enrich the understanding of different mechanisms of band inversions and topologicalization and offer platforms for achieving the coexistence of superconductivity and nontrivial band topology based on two-dimensional systems.展开更多
It has been widely recognized that,based on standard density functional theory calculations of the electron-phonon coupling,the superconducting transition temperature(T_(c))in bulk FeSe is exceptionally low(almost 0 K...It has been widely recognized that,based on standard density functional theory calculations of the electron-phonon coupling,the superconducting transition temperature(T_(c))in bulk FeSe is exceptionally low(almost 0 K)within the Bardeen-Cooper-Schrieffer formalism.Yet the experimentally observed T_(c)is much higher(∼10 K),and the underlying physical origin remains to be fully explored,especially at the quantitative level.Here we present the first accurate determination of T_(c)in FeSe where the correlation-enhanced electron-phonon coupling is treated within first-principles dynamical mean-field theory.Our studies treat both the multiple electronic bands across the Fermi level and phononic bands,and reveal that all the optical phonon modes are effectively coupled with the conduction electrons,including the important contributions of a single breathing mode as established by previ-ous experiments.Accordingly,each of those phonon modes contributes pronouncedly to the electron pairing,and the resultant T_(c)is drastically enhanced to the experimentally observed range.The approach developed here should be broadly applicable to other superconducting systems where correlation-enhanced electron-phonon coupling plays an important role.展开更多
基金We are grateful to Prof.Yang Gao for helpful advice and discussions.This work was financially supported by the National Natural Science Foundation of China(Grant Nos.11974327 and 12004369)the Fundamental Research Funds for the Central Universities(Nos.WK3510000010 and WK2030020032)Anhui Initiative in Quantum Information Technologies(Grant No.AHY170000).
文摘We numerically study the general valley polarization and anomalous Hall effect in van der Waals(vdW)heterostructures based on monolayer jacutingaite family materials Pt2AX3(A=Hg,Cd,Zn;X=S,Se,Te).We perform a systematic study on the atomic,electronic,and topological properties of vdW heterostructures composed of monolayer Pt2AX3 and two-dimensional ferromagnetic insulators.We show that four kinds of vdW heterostructures exhibit valley-polarized quantum anomalous Hall phase,i.e.,Pt_(2)HgS_(3)/NiBr_(2),Pt_(2)HgSe_(3)/CoBr_(2),Pt_(2)HgSe_(3)/NiBr_(2),and Pt_(2)ZnS_(3)/CoBr_(2),with a maximum valley splitting of 134.2 meV in Pt_(2)HgSe_(3)/NiBr_(2) and sizable global band gap of 58.8 meV in Pt_(2)HgS_(3)/NiBr_(2).Our findings demonstrate an ideal platform to implement applications on topological valleytronics.
基金supported by the National Key Research and Development Program of China (Grant Nos. 2017YFA0 205004, 2018YFA03066004, and 2016YFA0301700)the National Natural Science Foundation of China (Grant Nos. 11674295 and 11774328)+3 种基金the Fundamental Research Funds for the Central Universities (Grant No. WK2340000082)Anhui Initiative in Quantum Information Technologies (Grant No. AHY170000)the USTC start-up fundingthe China Government Youth 1000-Plan Talent Program
文摘Room temperature ferroelectric thin films are the key element of high-density nonvolatile memories in modern electronics. However, with the further miniaturization of the electronic devices beyond the Moore’s law, conventional ferroelectrics suffer great challenge arising from the critical thickness effect, where the ferroelectricity is unstable if the film thickness is reduced to nanometer or single atomic layer limit. Two-dimensional(2D) materials, thanks to their stable layered structure, saturate interfacial chemistry, weak interlayer couplings, and the benefit of preparing stable ultra-thin film at 2D limit, are promising for exploring 2D ferroelectricity and related device applications. Therefore, it provides an effective approach to overcome the limitation in conventional ferroelectrics with the study of 2D ferroelectricity in van der Waals(vdW) materials. In this review article,we briefly introduce recent progresses on 2D ferroelectricity in layered vdW materials. We will highlight the study on atomically thin α-In2Se3, which is an emergent ferroelectric semiconductor with the coupled in-plane and out-of-plane ferroelectricity. Furthermore, two prototype ferroelectric devices based on ferroelectric α-In2Se3 will also be reviewed.
基金supported by the National Natural Science Foundation of China(11974307,61574123,11674299,and 11634011)National Key Research and Development Program of China(2017YFA0204904)+3 种基金Fundamental Research Funds for the Central Universities(2019FZA3004,WK2340000082,and WK2060190084)Zhejiang Provincial Natural Science Foundation(D19A040001)Anhui Initiative in Quantum Information Technologies(AHY170000)Strategic Priority Research Program of Chinese Academy of Sciences(XDB30000000)。
文摘The electric control of magnetic properties based on magnetoelectric effect is crucial for the development of future data storage devices.Here,based on first-principles calculations,a strong magnetoelectric effect is proposed to effectively switch on/off the magnetic states as well as alter the in-plane/perpendicular easy axes of metal-phthalocyanine molecules(MPc)by reversing the electric polarization of the underlying two-dimensional(2D)ferroelectric a-In2Se3 substrate with the application of an external electric field.The mechanism originates from the different hybridization between the molecule and the ferroelectric substrate in which the different electronic states of surface Se layer play a dominant role.Moreover,the magnetic moments and magnetic anisotropy energies(MAE)of OsPc/In2Se3 can be further largely enhanced by a functionalized atom atop the OsPc molecule.The I-OsPc/In2Se3 system possesses large MAE up to 30 meV at both polarization directions,which is sufficient for room-temperature applications.These findings provide a feasible scheme to realize ferroelectric control of magnetic states in 2D limit,which have great potential for applications in nanoscale electronics and spintronics.
基金This work was supported by the National Natural Science Foundation of China （Nos. 61434002, J1210061, 11204286, and 11504357）, the National High-tech R＆D Program of China （No. 2013AA031903）, and the National Basic Research Program of China （No. 2014CB921103）.
文摘Contrasting room-temperature hydrogen sensing behaviors have been revealed for Pt-TiO2 and Pt-SnO2 composite nanoceramics. In the case of the Pt-TiO2 nanoceramics, the ultrahigh hydrogen sensitivities are lost abruptly when the oxygen/hydrogen concentration ratio in ambient atmosphere reaches a critical value. However, in the case of the Pt-SnO2 nanoceramics, such a phenomenon does not occur, and the extraordinary room-temperature hydrogen sensing capabilities are observed in the presence of oxygen in air. Our combined experimental and theoretical investigations establish a unified mechanism for both the systems, which is rooted in hydrogen chemisorption on the surface and interstitial lattice sites of SnO2 and TiO2; the difference in stability of the chemisorbed hydrogen on SnO2 and TiO2 is considered responsible for the contrasting hydrogen sensing capabilities. The central findings are helpful in enriching our microscopic understanding of hydrogen interaction with various metal oxide semiconductors （MOSs） at room temperature in varying mixed gaseous concentrations, and they could be instrumental in developing reliable room-temperature hydrogen sensors based on bulk MOSs.
文摘A method based on the adsorption of ions on the surface of two-dimensional （2D） nanosheets has been developed for photocatalytic COz reduction. Isolated Bi ions, confined on the surface of TiO2 nanosheets using a simple ionic adsorption method facilitate the formation of a built-in electric field that effectively promotes charge carrier separation. This leads to an improved performance of the photocatalytic COa reduction process with the preferred conversion to CH4. The proposed surface ion-adsorption method is expected to provide an effective approach for the design of highly efficient photocatalytic systems. These findings could be very valuable in photocatalytic CO2 reduction applications.
基金This work was supported by the National Natural Science Foundation of China （Grant No. 11747124）.
文摘We used first-principles calculations to conduct a comparative study of the structure and the electronic and magnetic properties of SrTiO3 doped with a transition metal（TM）, namely, Cr, Mn, Fe, Co, or Ni. The calculated formation energies indicate that compared with Sr, Ti can be substituted more easily by the TM ions. The band structures show that SrTi0.875Cr0.125O3 and SrTi0.875Co0.125O3 are half metals, SrTio.sTDFe0.125O3 is a metal, and SrTi0.875Mn0.125O3 is a semiconductor. The 3d TM-doped SrTiO3 exhibits various magnetic properties, ranging from ferromagnetism （Cr-, Fe-, and Co-doped SrTiO3） to antiferromagnetism （Mn-doped SrTiO3） and nonmagnetism （Ni-doped SrTiO3）. The total magnetic moments are 4.0#8, 6.23μ8, and 2.0μ8 for SrTi0.75Cr0.25O3, SrTi0.75Fe0.25O3, and SrTi0.75Co0.25O3, respectively. Room-temperature ferromagnetism can be expected in Cr-, Fe-, and Co-doped SrTiO3, which agrees with the experimental observations. The electronic structure calculations show that the spin polarizations of the 3d states of the TM atoms are responsible for the ferromagnetism in these compounds. The magnetism of TM-doped SrTiO3 is explained by the hybridization between the TM-3d states and the O-2p states.
基金supported by the National Natural Science Foundation of China(Grant Nos.11974327 and 12004369)the Fundamental Research Funds for the Central Universities(Nos.WK3510000010 and WK2030020032)Anhui Initiative in Quantum Information Technologies(Grant No.AHY170000)。
文摘We numerically investigate the mesoscopic electronic transport properties of Bernal-stacked bilayer/trilayer graphene connected with four monolayer graphene terminals.In armchair-terminated metallic bilayer graphene,we show that the current from one incoming terminal can be equally partitioned into other three outgoing terminals near the charge-neutrality point,and the conductance periodically fluctuates,which is independent of the ribbon width but influenced by the interlayer hopping energy.This finding can be clearly understood by using the wave function matching method,in which a quantitative relationship between the periodicity,Fermi energy,and interlayer hopping energy can be reached.Interestingly,for the trilayer case,when the Fermi energy is located around the charge-neutrality point,the fractional quantized conductance 1/(4e 2h)can be achieved when system exceeds a critical length.
基金supported by the National Natural Science Foundation of China(Grant Nos.51672171,51861145315,11804216,and 11974327)The supercomputing services from AM-HPC,the Chinese Scholarship Council,Fundamental Research Funds for the Central Universities(Nos.WK3510000010 and WK2030020032),Anhui Initiative in Quantum Information Technologies.
文摘We study theoretically the construction of topological conducting domain walls with a finite width between AB/BA stacking regions via finite element method in bilayer graphene systems with tunable commensurate twisting angles.We find that the smaller is the twisting angle,the more significant the lattice reconstruction would be,so that sharper domain boundaries declare their existence.We subsequently study the quantum transport properties of topological zero-line modes which can exist because of the said domain boundaries via Green’s function method and Landauer–Büttiker formalism,and find that in scattering regions with triintersectional conducting channels,topological zero-line modes both exhibit robust behavior exemplified as the saturated total transmission Gtot≈2e_(2)/h and obey a specific pseudospin-conserving current partition law among the branch transport channels.The former property is unaffected by Aharonov–Bohm effect due to a weak perpendicular magnetic field,but the latter is not.Results from our genuine bilayer hexagonal system suggest a twisting angle aroundθ≈0.1°for those properties to be expected,consistent with the existing experimental reports.
基金This work is supported in part by the National Natural Science Foundation of China(Nos.51632005,51572167,11929401,and 12104207)the National Key Research and Development Program of China(No.2017YFB0701600)+4 种基金Guangdong Innovative and Entrepreneurial Research Team Program(Grant No.2019ZT08C044)Shenzhen Science and Technology Program(KQTD20190929173815000)Work at UB is supported by the US National Science Foundation under Grant No.DMREF-1626967W.Z.also acknowledges the support from the Guangdong Innovation Research Team Project(Grant No.2017ZT07C062)the Shenzhen Pengcheng-Scholarship Program.W.G.acknowledges the supports by the Fundamental Research Funds for the Central Universities,grant DUT21RC(3)033.
文摘The electronic structure of two-dimensional(2D)materials are inherently prone to environmental perturbations,which may pose significant challenges to their applications in electronic or optoelectronic devices.A 2D material couples with its environment through two mechanisms:local chemical coupling and nonlocal dielectric screening effects.The local chemical coupling is often difficult to predict or control experimentally.Nonlocal dielectric screening,on the other hand,can be tuned by choosing the substrates or layer thickness in a controllable manner.Therefore,a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling effects.Here it is demonstrated that the recently synthesized MoSi_(2)N_(4)is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling effects.Detailed many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSi_(2)N_(4)are shielded from the direct chemical coupling effects,but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening effects.This unique property,together with the moderate band gap and the thermodynamic and mechanical stability of this material,paves the way for a range of applications of MoSi_(2)N_(4)in areas including energy,2D electronics,and optoelectronics.
基金This work was financially supported by the National Key Research and Development Program(Grant Nos.2017YFB0405703 and 2016YFA0301700)the National Natural Science Foundation of China(Grant No.11474265)and Anhui Initiative in Quantum Information Technologies.We thank the supercomputing service of AM-HPC and the Supercomputing Center of USTC for providing the high-performance computing resources.
文摘We theoretically investigate the conductance fluctuation of two-terminal device in Sierpinski carpets.We find that,for the circular orthogonal ensemble(COE),the conductance fluctuation does not display a universal feature;but for circular unitary ensemble(CUE)without time-reversal symmetry or circular symplectic ensemble(CSE)without spin-rotational symmetry,the conductance fluctuation can reach an identical universal value of 0.74+0.01(e^2/h).We further find that the conductance distributions around the critical disorder strength for both CUE and CSE systems share the similar distribution forms.Our findings provide a better understanding of the electronic transport properties of the regular fractal structure.
基金financially supported by the Fundamental Research Funds for the Central Universities (Grant Nos. WK3510000010 and WK2030020032)the National Natural Science Foundation of China (Grant Nos. 11974327 and 12004369)the Anhui Initiative in Quantum Information Technologies。
文摘We theoretically demonstrate that the electronic second-order topological insulator with robust corner states,having a buckled honeycomb lattice, can be realized in bismuthene by inducing in-plane magnetization. Based on the sp^(3) Slater–Koster tight-binding model with parameters extracted from first-principles results, we show that spin-helical edge states along zigzag boundaries are gapped out by the in-plane magnetization whereas four robust in-gap electronic corner states at the intersection between two zigzag boundaries arise. By regulating the orientation of in-plane magnetization, we show different position distribution of four corner states with different energies. Nevertheless, it respects some spatial symmetries and thus can protect the higher-order topological phase. Combined with the Kane–Mele model, we discuss the influence of the magnetization orientation on the position distribution of corner states.
基金financial support from the National Natural Science Foundation of China (11574236, 51671193, and 61434002)support from the National Science Fund for Distinguished Young Scholars (No. 51725103)
文摘Topological materials are a new and rapidly expanding class of quantum matter. To date, identification of the topological nature of a given compound material demands specific determination of the appropriate topological invariant through detailed electronic structure calculations. Here we present an efficient criterion that allows ready screening of potential topological materials, using topological insulators as prototypical examples. The criterion is inherently tied to the band inversion induced by spin-orbit coupling,and is uniquely defined by a minimal number of two elemental physical properties of the constituent elements: the atomic number and Pauling electronegativity. The validity and predictive power of the criterion is demonstrated by rationalizing many known topological insulators and potential candidates in the tetradymite and half-Heusler families, and the underlying design principle is naturally also extendable to predictive discoveries of other classes of topological materials.
基金Majeed Ur Rehman acknowledges the support from the Chinese Academy of Sciences(CAS)and TWAS for his Ph.D.studies at the University of Science and Technology,China in the category of 2016 CAS-TWAS President’s Fellowship Awardee(Grant No.2016-156)
文摘The present study pertains to the trilayer graphene in the presence of spin orbit coupling to probe the quantum spin/valley Hall effect. The spin Chern-number Cs for energy-bands of trilayer graphene having the essence of intrinsic spin-orbit coupling is analytically calculated. We find that for each valley and spin, Cs is three times larger in trilayer graphene as compared to single layer graphene. Since the spin Chern-number corresponds to the number of edge states, consequently the trilayer graphene has edge states, three times more in comparison to single layer graphene. We also study the trilayer graphene in the presence of both electric-field and intrinsic spin-orbit coupling and investigate that the trilayer graphene goes through a phase transition from a quantum spin Hall state to a quantum valley Hall state when the strength of the electric field exceeds the intrinsic spin coupling strength. The robustness of the associated topological bulk-state of the trilayer graphene is evaluated by adding various perturbations such as Rashba spin-orbit （RSO） interaction αR, and exchange-magnetization M. In addition, we consider a theoretical model, where only one of the outer layers in trilayer graphene has the essence of intrinsic spin-orbit coupling, while the other two layers have zero intrinsic spin-orbit coupling. Although the first Chern number is non-zero for individual valleys of trilayer graphene in this model, however, we find that the system cannot be regarded as a topological insulator because the system as a whole is not gaped.
基金the National Key Research and Development Program (Grant No. 2017YFB0405703)the China Government Youth 1000-Plan Talent Program, and the National Natural Science Foundation of China (Grant No. 11474265).
文摘We systematically studied the influence of magnetic field on zero-line modes (ZLMs) in graphene and demonstrated the physical origin of their enhanced robustness by employing noneqnilibrium Green's functions and the Landauer Biittiker formula. We found that a perpendicular magnetic field can separate the wavefunctions of the counter-propagating kink states into opposite directions. Specifically, the separation vanishes at the charge neutrality point and increases as the Fermi level deviates from the charge neutrality point and can reach a magnitude comparable to the wavefunction spread at a moderate field strength. Such spatial separation of oppositely propagating ZLMs effectively suppresses backseattering and is more significant under zigzag boundary condition thail under armchair boundary condition. Moreover, the presence of magnetic field enlarges the bulk gap and suppresses the bound states, thereby further reducing the scattering. These mechanisms effectively increase the mean free paths of the ZLMs to approximately 1 |ini in the presence of a disorder.
文摘Topologically non-trivial superconductivity,or more succinctly known as chiral superconductivity,is a new property of quantum matter actively chased after by today’s condensed matter community.The motivations for such research efforts are mainly twofold.For one,it is naturally intriguing to integrate superconductivity and topology,respectively among the most fundamental and stimulating concepts in physics and mathematics.For the other,prop-
基金the support of the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB0450101)the Innovation Program for Quantum Science and Technology (2021ZD0303306)+2 种基金the National Natural Science Foundation of China (12125408, 11974322 and 12334004)the Informatization Plan of the Chinese Academy of Sciences (CASWX2021SF-0105)the support of the National Natural Science Foundation of China (12174363)。
基金Project supported by the National Natural Science Foundation of China (Grant Nos.12374196,92165201,11634011,and 22109153)the Innovation Program for Quantum Science and Technology (Grant No.2021ZD0302800)+4 种基金the CAS Project for Young Scientists in Basic Research (Grant No.YSBR-046)the Fundamental Research Funds for the Central Universities (Grant Nos.WK3510000006 and WK3430000003)the Fund of Anhui Initiative in Quantum Information Technologies (Grant No.AHY170000)the University Synergy Innovation Program of Anhui Province,China (Grant No.GXXT-2022-008)the National Synchrotron Radiation Laboratory Joint Funds of University of Science and Technology of China (Grant No.KY2060000241)。
文摘Novel two-dimensional thermoelectric materials have attracted significant attention in the field of thermoelectric due to their low lattice thermal conductivity.A comprehensive understanding of their microscopic structures is crucial for driving further the optimization of materials properties and developing novel functional materials.Here,by using in situ scanning tunneling microscopy,we report the atomic layer evolution and surface reconstruction on the cleaved thermoelectric material KCu_(4)Se_(3) for the first time.We clearly revealed each atomic layer,including the naturally cleaved K atomic layer,the intermediate Se^(2-)atomic layer,and the Se^(-)atomic layer that emerges in the thermodynamic-stable state.Departing from the maj ority of studies that predominantly concentrate on macroscopic measurements of the charge transport,our results reveal the coexistence of potassium disorder and complex reconstructed patterns of selenium,which potentially influences charge carrier and lattice dynamics.These results provide direct insight into the surface microstructures and evolution of KCu_(4)Se_(3),and shed useful light on designing functional materials with superior performance.
基金supported by the Innovation Program for Quantum Science and Technology(Grant No.2021ZD0302800)the National Natural Science Foundation of China(Grant Nos.11974323,and 12374458)+2 种基金the Anhui Initiative in Quantum Information Technologies(Grant No.AHY170000)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB0510200)the Anhui Provincial Key Research and Development Project(Grant No.2023z04020008)。
文摘Two-dimensional systems that simultaneously harbor superconductivity and nontrivial band topology may serve as appealing platforms for realizing topological superconductivity with promising applications in fault-tolerant quantum computing.Here,based on first-principles calculations,we show that monolayered Co N and Co P with the isovalent Fe Se-like structure are stable in freestanding form,even though their known bulk phases have no resemblance to layering.The two systems are further revealed to display intrinsic band inversions due to crystal field splitting,and such orderings are preserved with the inclusion of spin-orbit coupling(SOC),which otherwise is able to open a curved band gap,yielding a non-zero Z2 topological invariant in each case.Such a mechanism of topologicalization is distinctly contrasted with that identified recently for the closely related monolayers of CoX(X=As,Sb,Bi),where the SOC plays an indispensable role in causing a nontrivial band inversion.Next,we demonstrate that,by applying equi-biaxial tensile strain,the electron-phonon coupling strength in monolayered CoN can be significantly enhanced,yielding a superconducting transition temperature(Tc)up to 7-12 K for the Coulomb pseudopotential ofμ*=0.2-0.1,while the CoP monolayer shows very low Tc even under pronounced strain.Their different superconducting behaviors can be attributed to different variations in lattice softening and electronic density of states around the Fermi level upon pressuring.Our central findings enrich the understanding of different mechanisms of band inversions and topologicalization and offer platforms for achieving the coexistence of superconductivity and nontrivial band topology based on two-dimensional systems.
基金supported by the Innovation Program for Quantum Science and Technology(2021ZD0302800)the National Natural Science Foundation of China(11904350,12174362)+3 种基金Anhui Provincial Natural Science Foundation(2008085QA30)Shenzhen Science and Technology Program(KQTD20190929173815000)Guangdong Innovative and Entrepreneurial Research Team Program(2019ZT08C044)the National Synchrotron Radiation Laboratory(KY2060000177).
基金supported by the National Key R&D Program of China(Grant No.2017YFA0303500)the National Natural Science Foundation of China(Grant Nos.11634011,11974323,and 12004364)+2 种基金the Anhui Initiative in Quantum Information Technologies(Grant No.AHY170000)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB30000000)the China Postdoctoral Science Foundation(Grant No.2019TQ0314)。
文摘It has been widely recognized that,based on standard density functional theory calculations of the electron-phonon coupling,the superconducting transition temperature(T_(c))in bulk FeSe is exceptionally low(almost 0 K)within the Bardeen-Cooper-Schrieffer formalism.Yet the experimentally observed T_(c)is much higher(∼10 K),and the underlying physical origin remains to be fully explored,especially at the quantitative level.Here we present the first accurate determination of T_(c)in FeSe where the correlation-enhanced electron-phonon coupling is treated within first-principles dynamical mean-field theory.Our studies treat both the multiple electronic bands across the Fermi level and phononic bands,and reveal that all the optical phonon modes are effectively coupled with the conduction electrons,including the important contributions of a single breathing mode as established by previ-ous experiments.Accordingly,each of those phonon modes contributes pronouncedly to the electron pairing,and the resultant T_(c)is drastically enhanced to the experimentally observed range.The approach developed here should be broadly applicable to other superconducting systems where correlation-enhanced electron-phonon coupling plays an important role.
