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author:

Sa, B. (Sa, B..) [1] | Li, Y.-L. (Li, Y.-L..) [2] | Sun, Z. (Sun, Z..) [3] | Qi, J. (Qi, J..) [4] | Wen, C. (Wen, C..) [5] | Wu, B. (Wu, B..) [6]

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Scopus

Abstract:

Artificial monolayer black phosphorus, so-called phosphorene, has attracted global interest with its distinguished anisotropic, optoelectronic, and electronic properties. Here, we unraveled the shear-induced direct-to-indirect gap transition and anisotropy diminution in phosphorene based on first-principles calculations. Lattice dynamic analysis demonstrates that phosphorene can sustain up to 10% applied shear strain. The bandgap of phosphorene experiences a direct-to- indirect transition when 5% shear strain is applied. The electronic origin of the direct-to-indirect gap transition from 1.54 eV at ambient conditions to 1.22 eV at 10% shear strain for phosphorene is explored. In addition, the anisotropy diminution in phosphorene is discussed by calculating the maximum sound velocities, effective mass, and decomposed charge density, which signals the undesired shear-induced direct-to-indirect gap transition in applications of phosphorene for electronics and optoelectronics. On the other hand, the shear-induced electronic anisotropy properties suggest that phosphorene can be applied as the switcher in nanoelectronic applications. © 2015 IOP Publishing Ltd.

Keyword:

ab initio calculations; black phosphorus; electron effective mass; electronic structure; shear strain

Community:

  • [ 1 ] [Sa, B.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 2 ] [Li, Y.-L.]School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, China
  • [ 3 ] [Sun, Z.]School of Materials Science and Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
  • [ 4 ] [Qi, J.]School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, China
  • [ 5 ] [Wen, C.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 6 ] [Wu, B.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China

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Source :

Nanotechnology

ISSN: 0957-4484

Year: 2015

Issue: 21

Volume: 26

3 . 5 7 3

JCR@2015

2 . 9 0 0

JCR@2023

ESI HC Threshold:335

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 41

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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