First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe

作     者：Yuanfeng Xu Hao Zhang Hezhu Shao Gang Ni Jing Li Hongliang Lu Rongjun Zhang Bo Peng Yongyuan Zhu Heyuan Zhu Costas M. Soukoulis 

作者机构：Department of Optical Science and Engineering and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education) Fudan University Shanghai 200433 China National Laboratory of Solid State Microstructure Nanjing University Nanjing 210093 China Department of Physics and Astronomy and Ames Laboratory Iowa State University Ames Iowa 50011 USA Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo 315201 China State Key Laboratory of ASIC and System Institute of Advanced Nanodevices School of Microelectronics Fudan University Shanghai 200433 China Institute of Electronic Structure and Laser FORTH 71110 Heraklion Crete Greece 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2017年第96卷第24期

页      面：245421-245421页

核心收录：

基　　金：Basic Energy Sciences, BES Division of Materials Sciences and Engineering, DMSE European Commission, EC U.S. Department of Energy, USDOE Iowa State University, ISU, (DE-AC02-07CH11358) Iowa State University, ISU National Key Research and Development Program of China, NKRDPC, (2013CBA01505) National Key Research and Development Program of China, NKRDPC European Research Council, ERC, (320081) European Research Council, ERC National Natural Science Foundation of China, NSFC, (11374063, 11404348) National Natural Science Foundation of China, NSFC 

主　　题：Band gap First-principles calculations Optical conductivity 2-dimensional systems Monolayer films Density functional calculations 

摘      要：The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer α- and β-GeSe, revealing a direct band gap of 1.61 eV for monolayer α-GeSe and an indirect band gap of 2.47 eV for monolayer β-GeSe. For monolayer β-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93×104cm2/Vs along the armchair direction, comparable to that of black phosphorene. Furthermore, for β-GeSe, robust band gaps nearly independent of the applied tensile strain along the armchair direction are observed. Both monolayer α- and β-GeSe exhibit anisotropic optical absorption in the visible spectrum.