The magnetic properties of oxide PbMn（SO4）2 consisted of MnO6 octahedra which connected with each other through SO4 tetrahedra, are well studied in experiments. In this paper, we explored its interesting electronic ...The magnetic properties of oxide PbMn（SO4）2 consisted of MnO6 octahedra which connected with each other through SO4 tetrahedra, are well studied in experiments. In this paper, we explored its interesting electronic and magnetic properties with first-principle calculations. Our results show that all Mn ions have high spin states, namely, S = 5/2, and the magnetic couplings between NN and NNN are antiferromagnetic, which agree well with the experimental results. Besides, the surprising results of spin exchange interactions between the NN and NNN are excellently explained with extended Hfickel tight-binding calculations.展开更多
As the base of modern electronic industry,field-effect transistor(FET) requires the channel material to have both moderate bandgap and high mobility. The recent progresses indicate that few-layer black phosphorus has ...As the base of modern electronic industry,field-effect transistor(FET) requires the channel material to have both moderate bandgap and high mobility. The recent progresses indicate that few-layer black phosphorus has suitable bandgap and higher mobility than two-dimensional(2D) MoS_2, but the experimentally achieved maximal mobility(1000 cm^2 V^(-1) s^(-1)) is still obviously lower than those of classical semiconductors(1,400 and 5,400 cm^2 V^(-1) s^(-1) for Si and InP). Here, for the first time, we report on monolayer antimonide phosphorus(SbP) as a promising 2D channel material with suitable direct bandgap, which can satisfy the on/off ratio, and with mobility as high as 10~4 cm^2 V^(-1) s^(-1)based on density functional theory calculation. In particular,α-Sb_(1-x)P_x monolayers possess 0.3–1.6 eV bandgaps when0.1 ≤ x ≤ 1, which are greater than the minimum bandgap(0.4 eV) required for large on/off ratio of FET. Surprisingly,the carrier mobilities of α-Sb_(1-x)P_x monolayers exhibit very high upper limit approaching 2×10~4 cm^2 V^(-1) s^(-1) when 0 ≤x ≤ 0.25 due to the ultra-small effective mass of holes and electrons. This work reveals that 2D SbP with both suitable bandgap and high mobility could be a promising candidate as eco-friendly high-performance FET channel materials avoiding short-channel effect in the post-silicon era, especially when considering the recent experimental success in realizing arsenide phosphorus(AsP) with similar structure.展开更多
First-principles calculations are performed to study the electronic structures and magnetic properties of ZnO nanowires（NM）. Our results indicate that the single Zn defect can induce large local magnetic moment（～ ...First-principles calculations are performed to study the electronic structures and magnetic properties of ZnO nanowires（NM）. Our results indicate that the single Zn defect can induce large local magnetic moment（～ 2μB） in the ZnO NWs, regardless of the surface modification. Interestingly, we find that local magnetic defects have strong spin interaction, and favor room-temperature ferromagnetism in bared ZnO NW. On the other hand, although H passivation does not destroy the local magnetic moment of Zn vacancy, it does greatly reduce the spin interaction between magnetic defects. Therefore, our results indicate that H passivation should be avoided in the process of experiments to maintain the room-temperature ferromagnetism.展开更多
Although bulk SnP3 has been fabricated by experiments in the 1970’s,its electronic and optical properties within several layers have not been reported.Here,based on first-principles calculations,we have predicted two...Although bulk SnP3 has been fabricated by experiments in the 1970’s,its electronic and optical properties within several layers have not been reported.Here,based on first-principles calculations,we have predicted two-dimensional SnP3 layers as new semiconducting materials that possess indirect band gaps of 0.71 eV(monolayer)and 1.03 eV(bilayer),which are different from the metallic character of bulk structure.Remarkably,2D SnP3 possesses high hole mobility of 9.17×10^4cm^2·V^-1s^-1 and high light absorption(~10^6 cm^-1)in the whole visible spectrum,which predicts 2D SnP3 layers as prospective candidates for nanoelectronics and photovoltaics.Interestingly,we found that 2D SnP3 bilayer shows similar electronic and optical characters of silicon.展开更多
基金supported by the Ministry of Science and Technology of the People’s Republic of China (2022YFA1402901)the National Natural Science Foundation of China (NSFC, T2125004, 12274227, and 12004183)+2 种基金the Fundamental Research Funds for the Central Universities (30921011214)the Funding of Nanjing University of Science & Technology (TSXK2022D002)support from the Tianjing Supercomputer Centre。
基金supported by the NSFC (51522206, 11574151, 11774173 and 51790492)the fundamental research funds for the central universities (30915011203, 30918011334, 30919011403 and 30920021152)
文摘The magnetic properties of oxide PbMn（SO4）2 consisted of MnO6 octahedra which connected with each other through SO4 tetrahedra, are well studied in experiments. In this paper, we explored its interesting electronic and magnetic properties with first-principle calculations. Our results show that all Mn ions have high spin states, namely, S = 5/2, and the magnetic couplings between NN and NNN are antiferromagnetic, which agree well with the experimental results. Besides, the surprising results of spin exchange interactions between the NN and NNN are excellently explained with extended Hfickel tight-binding calculations.
基金supported by the National Key Basic Research Program of China(2014CB931702)the National Natural Science Foundation of China(NSFC,51572128)+1 种基金the NSFC and the Research Grants Council(RGC)of Hong Kong Joint Research Sctheme(5151101197)the Priority Academic Program Development of Jiangsu Higther Education Institutions
文摘As the base of modern electronic industry,field-effect transistor(FET) requires the channel material to have both moderate bandgap and high mobility. The recent progresses indicate that few-layer black phosphorus has suitable bandgap and higher mobility than two-dimensional(2D) MoS_2, but the experimentally achieved maximal mobility(1000 cm^2 V^(-1) s^(-1)) is still obviously lower than those of classical semiconductors(1,400 and 5,400 cm^2 V^(-1) s^(-1) for Si and InP). Here, for the first time, we report on monolayer antimonide phosphorus(SbP) as a promising 2D channel material with suitable direct bandgap, which can satisfy the on/off ratio, and with mobility as high as 10~4 cm^2 V^(-1) s^(-1)based on density functional theory calculation. In particular,α-Sb_(1-x)P_x monolayers possess 0.3–1.6 eV bandgaps when0.1 ≤ x ≤ 1, which are greater than the minimum bandgap(0.4 eV) required for large on/off ratio of FET. Surprisingly,the carrier mobilities of α-Sb_(1-x)P_x monolayers exhibit very high upper limit approaching 2×10~4 cm^2 V^(-1) s^(-1) when 0 ≤x ≤ 0.25 due to the ultra-small effective mass of holes and electrons. This work reveals that 2D SbP with both suitable bandgap and high mobility could be a promising candidate as eco-friendly high-performance FET channel materials avoiding short-channel effect in the post-silicon era, especially when considering the recent experimental success in realizing arsenide phosphorus(AsP) with similar structure.
基金supported by the National Natural Science Foundation of China(Grant Nos.11474165,21203096,and 11204137)the Natural Science Foundation of Jiangsu Province,China(Grant Nos.BK20130031,BK20131420,and BK2012392)the Fundamental Research Funds for the Central Universities of China(Grant No.30920130111016)
文摘First-principles calculations are performed to study the electronic structures and magnetic properties of ZnO nanowires（NM）. Our results indicate that the single Zn defect can induce large local magnetic moment（～ 2μB） in the ZnO NWs, regardless of the surface modification. Interestingly, we find that local magnetic defects have strong spin interaction, and favor room-temperature ferromagnetism in bared ZnO NW. On the other hand, although H passivation does not destroy the local magnetic moment of Zn vacancy, it does greatly reduce the spin interaction between magnetic defects. Therefore, our results indicate that H passivation should be avoided in the process of experiments to maintain the room-temperature ferromagnetism.
基金supported by the National Natural Science Foundation of China(No.11604146,No.51522206,and No.11774173)a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions,Outstanding Youth Fund of Nanjing Forestry University(NLJQ2015-03)+1 种基金the Fundamental Research Funds for the Central Universities(No.30915011203)the support from the Shanghai Supercomputer Centre
文摘Although bulk SnP3 has been fabricated by experiments in the 1970’s,its electronic and optical properties within several layers have not been reported.Here,based on first-principles calculations,we have predicted two-dimensional SnP3 layers as new semiconducting materials that possess indirect band gaps of 0.71 eV(monolayer)and 1.03 eV(bilayer),which are different from the metallic character of bulk structure.Remarkably,2D SnP3 possesses high hole mobility of 9.17×10^4cm^2·V^-1s^-1 and high light absorption(~10^6 cm^-1)in the whole visible spectrum,which predicts 2D SnP3 layers as prospective candidates for nanoelectronics and photovoltaics.Interestingly,we found that 2D SnP3 bilayer shows similar electronic and optical characters of silicon.
