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Title: Nonmonotonic band gap evolution in bent phosphorene nanosheets

Abstract

Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory show that even slight curvature causes significant changes in the electronic properties. For small bending radii (<4 nm) the band gap changes from direct to indirect. The response of phosphorene to deformation is strongly anisotropic (different for zigzag vs armchair bending) due to an interplay of exchange and correlation effects. Finally, our results show that fundamental band gaps of phosphorene sheets can be manipulated by as much as 0.7 eV depending on the bending direction.

Authors:
 [1];  [2];  [3];  [4]
  1. Univ. of California, Santa Barbara, CA (United States)
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
  3. Hebrew Univ. of Jerusalem (Israel). Inst. of Chemistry, Fritz Haber Center for Molecular Dynamics
  4. Univ. of California, Los Angeles, CA (United States). Dept. of Chemistry and Biochemistry
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1572022
Alternate Identifier(s):
OSTI ID: 1546212
Grant/Contract Number:  
AC02-05CH11231; SC0019140
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Vlček, Vojtěch, Rabani, Eran, Baer, Roi, and Neuhauser, Daniel. Nonmonotonic band gap evolution in bent phosphorene nanosheets. United States: N. p., 2019. Web. doi:10.1103/physrevmaterials.3.064601.
Vlček, Vojtěch, Rabani, Eran, Baer, Roi, & Neuhauser, Daniel. Nonmonotonic band gap evolution in bent phosphorene nanosheets. United States. doi:10.1103/physrevmaterials.3.064601.
Vlček, Vojtěch, Rabani, Eran, Baer, Roi, and Neuhauser, Daniel. Fri . "Nonmonotonic band gap evolution in bent phosphorene nanosheets". United States. doi:10.1103/physrevmaterials.3.064601.
@article{osti_1572022,
title = {Nonmonotonic band gap evolution in bent phosphorene nanosheets},
author = {Vlček, Vojtěch and Rabani, Eran and Baer, Roi and Neuhauser, Daniel},
abstractNote = {Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory show that even slight curvature causes significant changes in the electronic properties. For small bending radii (<4 nm) the band gap changes from direct to indirect. The response of phosphorene to deformation is strongly anisotropic (different for zigzag vs armchair bending) due to an interplay of exchange and correlation effects. Finally, our results show that fundamental band gaps of phosphorene sheets can be manipulated by as much as 0.7 eV depending on the bending direction.},
doi = {10.1103/physrevmaterials.3.064601},
journal = {Physical Review Materials},
number = 6,
volume = 3,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
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