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

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

doi:10.1103/PhysRevB.96.245421

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

Journal Article · Fri Dec 15 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.245421· OSTI ID:1434322

Xu, Yuanfeng ^[1]; Zhang, Hao ^[2]; Shao, Hezhu ^[3]; Ni, Gang ^[1]; Li, Jing ^[1]; Lu, Hongliang ^[1]; Zhang, Rongjun ^[1]; Peng, Bo ^[1]; Zhu, Yongyuan ^[4]; Zhu, Heyuan ^[1]; Soukoulis, Costas M. ^[5]

Fudan Univ., Shanghai (China)
Fudan Univ., Shanghai (China); Nanjing Univ., Nanjing (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Chinese Academy of Sciences, Ningbo (China)
Nanjing Univ., Nanjing (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Institute of Electronic Structure and Laser, Crete (Greece)

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. However, 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 11374063; 11404348; AC02-07CH11358; 320081 (PHOTOMETA)

OSTI ID:: 1434322

Alternate ID(s):: OSTI ID: 1414620

Report Number(s):: IS-J-9546; PRBMDO; TRN: US1802819

Journal Information:: Physical Review B, Vol. 96, Issue 24; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 73 works

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