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

Abstract

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:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1434322
Alternate Identifier(s):
OSTI ID: 1414620
Report Number(s):
IS-J-9546
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1802819
Grant/Contract Number:  
11374063; 11404348; AC02-07CH11358; 320081 (PHOTOMETA)
Resource 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Xu, Yuanfeng, Zhang, Hao, Shao, Hezhu, Ni, Gang, Li, Jing, Lu, Hongliang, Zhang, Rongjun, Peng, Bo, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.245421.
Xu, Yuanfeng, Zhang, Hao, Shao, Hezhu, Ni, Gang, Li, Jing, Lu, Hongliang, Zhang, Rongjun, Peng, Bo, Zhu, Yongyuan, Zhu, Heyuan, & Soukoulis, Costas M. First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe. United States. doi:10.1103/PhysRevB.96.245421.
Xu, Yuanfeng, Zhang, Hao, Shao, Hezhu, Ni, Gang, Li, Jing, Lu, Hongliang, Zhang, Rongjun, Peng, Bo, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. Fri . "First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe". United States. doi:10.1103/PhysRevB.96.245421. https://www.osti.gov/servlets/purl/1434322.
@article{osti_1434322,
title = {First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe},
author = {Xu, Yuanfeng and Zhang, Hao and Shao, Hezhu and Ni, Gang and Li, Jing and Lu, Hongliang and Zhang, Rongjun and Peng, Bo and Zhu, Yongyuan and Zhu, Heyuan and Soukoulis, Costas M.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.96.245421},
journal = {Physical Review B},
number = 24,
volume = 96,
place = {United States},
year = {2017},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 13 works
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Figures / Tables:

FIG. 1 FIG. 1: Atomic structure of monolayer α− and β−GeSe in a 2×2×1 supercell from top view (a,c) and side view (b,d), respectively. The a/b direction is the zigzag/armchair direction, respectively. The blue and green balls denote Ge and Se atoms respectively.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.