The geometric,electronic and optical properties of the graphene-like gallium nitride(GaN) monolayer paired with WS_2 or WSe_2 were studied systematically using the first-principles calculations.GaN interacts with WS2 ...The geometric,electronic and optical properties of the graphene-like gallium nitride(GaN) monolayer paired with WS_2 or WSe_2 were studied systematically using the first-principles calculations.GaN interacts with WS2 or WSe_2 via van der Waals interaction and all the most stable configurations of these two nanocomposites exhibit direct band gap characteristics.Meanwhile,the type-Ⅱ heterojunctions are formed because the conduction band minimums and valence band maximums are respectively contributed by WS_2(or WSe_2) and GaN.The imaginary parts of the dielectric function and the absorption spectra of the heterostructures were also calculated and the relatively improved optical properties were observed because of the new interband transitions.In addition,the band offsets as well as the intrinsic electric fields resulting from the interlayer charge transfer indicate that the electron-hole pairs recombination can be effectively inhibited,which is conducive for the photocatalysis process.Moreover,the band gaps of the heterostructures can be modulated by applying biaxial strains and even shift away the conduction band edge potential from the H^+/H_2potential in a certain range,which further enhances the photocatalyst performance.The results indicate that GaN/WS2 or GaN/WSe_2 nanocomposites are good candidate materials for photocatalyst or photoelectronic applications.展开更多
The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-sit...The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.展开更多
Fabrication of lateral heterostructures （LHS） is promising for a wide range of next-generation devices and could sufficiently unlock the potential of two-dimensional materials.Herein,we demonstrate the design of lat...Fabrication of lateral heterostructures （LHS） is promising for a wide range of next-generation devices and could sufficiently unlock the potential of two-dimensional materials.Herein,we demonstrate the design of lateral heterostructures based on new building materials,namely 1S-MX2 LHS,using first-principles calculations.1S-MX2 LHS exhibits excellent stability,demonstrating high feasibility in the experiment.The desired bandgap opening can endure application at room temperature and was confirmed in 1S-MX2 LHS with spin-orbit coupling （SOC）.A strain strategy further resulted in efficient bandgap engineering and an intriguing phase transition.We also found that black phosphorus can serve as a competent substrate to support 1S-MX2 LHS with a coveted type-Ⅱ band alignment,allowing versatile functionalized bidirectional heterostructures with built-in device functions.Furthermore,the robust electronic features could be maintained in the 1S-MX2 LHS with larger components.Our findings will not only renew interest in LHS studies by enriching their categories and properties,but also highlight the promise of these lateral heterostructures as appealing materials for future integrated devices.展开更多
The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconductin...The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal dichalcogenides.Unlike the corresponding bulk material,our simulations show that monolayer MX2（M = Mo and W;X = S,Se,and Te） exhibits a negative thermal expansion at low temperatures,induced by the bending modes.The transition from contraction to expansion at higher temperatures is observed.Interestingly,the thermal expansion can be tailored regularly by alteration of the M or X atom.Detailed analysis shows that the positive thermal expansion coefficient is determined mainly by the in-plane stiffness,which can be expressed by a simple relationship.Essentially the regularity of this change can be attributed to the difference in charge transfer between the different elements.These findings should be applicable to other two-dimensional systems.展开更多
PdTe2, a member of layered transition metal dichalcogenides （TMDs）, has aroused significant research interest due to the coexistence of superconductivity and type-II Dirac fermions. It provides a promising platform ...PdTe2, a member of layered transition metal dichalcogenides （TMDs）, has aroused significant research interest due to the coexistence of superconductivity and type-II Dirac fermions. It provides a promising platform to explore the inter- play between superconducting quasiparticles and Dirac fermions. Moreover, PdTe2 has also been used as a substrate for monolayer antimonene growth. Here in this paper, we report the epitaxial growth of high quality PdTe2 films on bilayer graphene/SiC（0001） by molecular beam epitaxy （MBE）. Atomically thin films are characterized by scanning tunneling microscopy （STM）, X-ray photoemission spectroscopy （XPS）, low-energy electron diffraction （LEED）, and Raman spec- troscopy. The band structure of 6-layer PdTe2 film is measured by angle-resolved photoemission spectroscopy （ARPES）. Moreover, our air exposure experiments show excellent chemical stability of epitaxial PdTe2 film. High-quality PdTe2 films provide opportunities to build antimonene/PdTe2 heterostructure in ultrahigh vacuum for future applications in electronic and optoelectronic nanodevices.展开更多
Beyond graphene, the layered transition metal dichalcogenides （TMDs） have gained considerable attention due to their unique properties. Herein, we review the lattice dynamic and thermal properties of monolayer TMDs,...Beyond graphene, the layered transition metal dichalcogenides （TMDs） have gained considerable attention due to their unique properties. Herein, we review the lattice dynamic and thermal properties of monolayer TMDs, including their phonon dispersion, relaxation time, mean free path （MFP）, and thermal conductivities. In particular, the experimental and theoretical studies reveal that the TMDs have relatively low thermal conductivities due to the short phonon group velocity and MFP, which poses a significant challenge for efficient thermal management of TMDs-based devices. Importantly, recent studies have shown that this issue could be largely addressed by connecting TMDs and other materials （such as metal electrode and graphene） with chemical bonds, and a relatively high interracial thermal conductance （ITC） could be achieved at the covalent bonded interface. The ITC of MoS2/Au interface with chemical edge contact is more than 10 times higher than that with physical side contact. In this article, we review recent advances in the study of TMD-related ITC. The effects of temperature, interfacial vacancy, contact orientation, and phonon modes on the edge-contacted interface are briefly discussed.展开更多
基金supported by the National Natural Sci-ence Foundation of China(No.21972083,No.22102129)the Fundamental Research Funds for the Central Universities(GK202102008)+1 种基金the Support Program for top-notch young talents in Shaanxi Province(1511000066)the China Postdoctoral Science Foundation(2021M692615,2022T150528)。
基金supported by the National Natural Science Foundation of China(51303033)Guangxi Natural Science Foundation(2014GXNSFCB118004)+2 种基金Guangxi Key Laboratory Foundation of Manufacturing Systems and Advanced Manufacturing Technology(15-140-30-002Z)Guilin Science and Technology Development Foundation(20140103-3)supported by the Innovation Project of Guangxi Graduate Education(YCSZ2015142)
文摘The geometric,electronic and optical properties of the graphene-like gallium nitride(GaN) monolayer paired with WS_2 or WSe_2 were studied systematically using the first-principles calculations.GaN interacts with WS2 or WSe_2 via van der Waals interaction and all the most stable configurations of these two nanocomposites exhibit direct band gap characteristics.Meanwhile,the type-Ⅱ heterojunctions are formed because the conduction band minimums and valence band maximums are respectively contributed by WS_2(or WSe_2) and GaN.The imaginary parts of the dielectric function and the absorption spectra of the heterostructures were also calculated and the relatively improved optical properties were observed because of the new interband transitions.In addition,the band offsets as well as the intrinsic electric fields resulting from the interlayer charge transfer indicate that the electron-hole pairs recombination can be effectively inhibited,which is conducive for the photocatalysis process.Moreover,the band gaps of the heterostructures can be modulated by applying biaxial strains and even shift away the conduction band edge potential from the H^+/H_2potential in a certain range,which further enhances the photocatalyst performance.The results indicate that GaN/WS2 or GaN/WSe_2 nanocomposites are good candidate materials for photocatalyst or photoelectronic applications.
基金Supported by the National Science Foundation of China under Grant Nos 10504036 and 50472097, the Special Funds for Major State Basic Research Project of China under Grant No 2005CB623603, the Knowledge Innovation Programme of Chinese Academy of Sciences, and Director Grants of Hefei Institutes of Physical Sciences.
文摘The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.
基金This work is supported by the National Basic Research Program of China （973 program, No. 2013CB632401）, the National Natural Science foundation of China （Nos. 11374190 and 21333006）, and the Taishan Scholar Program of Shandong Province, and 111 project B13029. L. Yo thanks the Natural Science Foundation of Shandong Province （No. ZR2013AM021）.
文摘Fabrication of lateral heterostructures （LHS） is promising for a wide range of next-generation devices and could sufficiently unlock the potential of two-dimensional materials.Herein,we demonstrate the design of lateral heterostructures based on new building materials,namely 1S-MX2 LHS,using first-principles calculations.1S-MX2 LHS exhibits excellent stability,demonstrating high feasibility in the experiment.The desired bandgap opening can endure application at room temperature and was confirmed in 1S-MX2 LHS with spin-orbit coupling （SOC）.A strain strategy further resulted in efficient bandgap engineering and an intriguing phase transition.We also found that black phosphorus can serve as a competent substrate to support 1S-MX2 LHS with a coveted type-Ⅱ band alignment,allowing versatile functionalized bidirectional heterostructures with built-in device functions.Furthermore,the robust electronic features could be maintained in the 1S-MX2 LHS with larger components.Our findings will not only renew interest in LHS studies by enriching their categories and properties,but also highlight the promise of these lateral heterostructures as appealing materials for future integrated devices.
基金supported by the National Natural Science Foundation of China(Grant Nos.11274280 and 11104254)the National Basic Research Program of China(Grant No.2012CB921300)
文摘The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal dichalcogenides.Unlike the corresponding bulk material,our simulations show that monolayer MX2（M = Mo and W;X = S,Se,and Te） exhibits a negative thermal expansion at low temperatures,induced by the bending modes.The transition from contraction to expansion at higher temperatures is observed.Interestingly,the thermal expansion can be tailored regularly by alteration of the M or X atom.Detailed analysis shows that the positive thermal expansion coefficient is determined mainly by the in-plane stiffness,which can be expressed by a simple relationship.Essentially the regularity of this change can be attributed to the difference in charge transfer between the different elements.These findings should be applicable to other two-dimensional systems.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61390501,61622116,and 61471337)the Science Fund from the Chinese Academy of Sciences(CAS)(Grant Nos.XDPB0601 and XDPB0801)the CAS Pioneer Hundred Talents Program,and the Beijing Nova Program(Grant No.Z181100006218023)
文摘PdTe2, a member of layered transition metal dichalcogenides （TMDs）, has aroused significant research interest due to the coexistence of superconductivity and type-II Dirac fermions. It provides a promising platform to explore the inter- play between superconducting quasiparticles and Dirac fermions. Moreover, PdTe2 has also been used as a substrate for monolayer antimonene growth. Here in this paper, we report the epitaxial growth of high quality PdTe2 films on bilayer graphene/SiC（0001） by molecular beam epitaxy （MBE）. Atomically thin films are characterized by scanning tunneling microscopy （STM）, X-ray photoemission spectroscopy （XPS）, low-energy electron diffraction （LEED）, and Raman spec- troscopy. The band structure of 6-layer PdTe2 film is measured by angle-resolved photoemission spectroscopy （ARPES）. Moreover, our air exposure experiments show excellent chemical stability of epitaxial PdTe2 film. High-quality PdTe2 films provide opportunities to build antimonene/PdTe2 heterostructure in ultrahigh vacuum for future applications in electronic and optoelectronic nanodevices.
基金financial support by the Agency for Science, Technology and Research (A*STAR), Singaporethe use of computing resources at the A*STAR Computational Resource Centre, Singaporesupported in part by the Science and Engineering Research Council (152-70-00017)
文摘Beyond graphene, the layered transition metal dichalcogenides （TMDs） have gained considerable attention due to their unique properties. Herein, we review the lattice dynamic and thermal properties of monolayer TMDs, including their phonon dispersion, relaxation time, mean free path （MFP）, and thermal conductivities. In particular, the experimental and theoretical studies reveal that the TMDs have relatively low thermal conductivities due to the short phonon group velocity and MFP, which poses a significant challenge for efficient thermal management of TMDs-based devices. Importantly, recent studies have shown that this issue could be largely addressed by connecting TMDs and other materials （such as metal electrode and graphene） with chemical bonds, and a relatively high interracial thermal conductance （ITC） could be achieved at the covalent bonded interface. The ITC of MoS2/Au interface with chemical edge contact is more than 10 times higher than that with physical side contact. In this article, we review recent advances in the study of TMD-related ITC. The effects of temperature, interfacial vacancy, contact orientation, and phonon modes on the edge-contacted interface are briefly discussed.
