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author:

Wang, W. (Wang, W..) [1] | Yang, C. (Yang, C..) [2] | Bai, L. (Bai, L..) [3] | Li, M. (Li, M..) [4] | Li, W. (Li, W..) [5]

Indexed by:

Scopus

Abstract:

Monolayer molybdenum disulfide (MoS2) has obtained much attention recently and is expected to be widely used in flexible electronic devices. Due to inevitable bending in flexible electronic devices, the structural and electronic properties would be influenced by tensile strains. Based on the density functional theory (DFT), the structural and electronic properties of monolayer MoS2 with a sulfur (S)-vacancy is investigated by using first-principles calculations under uniaxial tensile strain loading. According to the calculations of vacancy formation energy, two types of S-vacancies, including one-sulfur and two-sulfur vacancies, are discussed in this paper. Structural analysis results indicate that the existence of S-vacancies will lead to a slightly inward relaxation of the structure, which is also verified by exploring the change of charge density of the Mo layer and the decrease of Young’s modulus, as well as the ultimate strength of monolayer MoS2. Through uniaxial tensile strain loading, the simulation results show that the band gap of monolayer MoS2 decreases with increased strain despite the sulfur vacancy type and the uniaxial tensile orientation. Based on the electronic analysis, the band gap change can be attributed to the π bond-like interaction between the interlayers, which is very sensitive to the tensile strain. In addition, the strain-induced density of states (DOS) of the Mo-d orbital and the S-p orbital are analyzed to explain the strain effect on the band gap. © 2018 by the authors. Licensee MDPI, Basel, Switzerland.

Keyword:

Electronic property; First-principles study; Monolayer MoS2; S-vacancy; Structural property; Uniaxial tensile strain

Community:

  • [ 1 ] [Wang, W.]School of Mechano-Electronic Engineering, Xidian University, Xi’an, 710071, China
  • [ 2 ] [Wang, W.]Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208, United States
  • [ 3 ] [Yang, C.]School of Mechano-Electronic Engineering, Xidian University, Xi’an, 710071, China
  • [ 4 ] [Bai, L.]School of Mechano-Electronic Engineering, Xidian University, Xi’an, 710071, China
  • [ 5 ] [Li, M.]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou, 350108, China
  • [ 6 ] [Li, W.]ZNDY of Ministerial Key Laboratory, Nanjing University of Science and Technology, Nanjing, 210094, China
  • [ 7 ] [Li, W.]McCormick School of Engineering and Applied Science, Northwestern University, Evanston, IL 60208, United States

Reprint 's Address:

  • [Li, W.]ZNDY of Ministerial Key Laboratory, Nanjing University of Science and TechnologyChina

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Source :

Nanomaterials

ISSN: 2079-4991

Year: 2018

Issue: 2

Volume: 8

4 . 0 3 4

JCR@2018

4 . 4 0 0

JCR@2023

ESI HC Threshold:284

JCR Journal Grade:1

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 49

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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