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This content will become publicly available on December 15, 2018

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

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.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [4] ;  [1] ;  [5]
  1. Fudan Univ., Shanghai (China)
  2. Fudan Univ., Shanghai (China); Nanjing Univ., Nanjing (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Chinese Academy of Sciences, Ningbo (China)
  4. Nanjing Univ., Nanjing (China)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States); Institute of Electronic Structure and Laser, Crete (Greece)
Publication Date:
Report Number(s):
IS-J-9546
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
11374063; 11404348; AC02-07CH11358; 320081 (PHOTOMETA)
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1434322
Alternate Identifier(s):
OSTI ID: 1414620