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author:

Wang, Weidong (Wang, Weidong.) [1] | Yang, Chenguang (Yang, Chenguang.) [2] | Bai, Liwen (Bai, Liwen.) [3] | Li, Minglin (Li, Minglin.) [4] (Scholars:李明林) | Li, Weibing (Li, Weibing.) [5]

Indexed by:

Scopus SCIE

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 pi 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.

Keyword:

electronic property first-principles study monolayer MoS2 structural property S-vacancy uniaxial tensile strain

Community:

  • [ 1 ] [Wang, Weidong]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China
  • [ 2 ] [Yang, Chenguang]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China
  • [ 3 ] [Bai, Liwen]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China
  • [ 4 ] [Wang, Weidong]Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA
  • [ 5 ] [Li, Minglin]Fuzhou Univ, Sch Mech Engn & Automat, Fuzhou 350108, Fujian, Peoples R China
  • [ 6 ] [Li, Weibing]Nanjing Univ Sci & Technol, ZNDY Ministerial Key Lab, Nanjing 210094, Jiangsu, Peoples R China
  • [ 7 ] [Li, Weibing]Northwestern Univ, McCormick Sch Engn & Appl Sci, Evanston, IL 60208 USA

Reprint 's Address:

  • [Wang, Weidong]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China;;[Wang, Weidong]Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA;;[Li, Weibing]Nanjing Univ Sci & Technol, ZNDY Ministerial Key Lab, Nanjing 210094, Jiangsu, Peoples R China;;[Li, Weibing]Northwestern Univ, McCormick Sch Engn & Appl Sci, Evanston, IL 60208 USA

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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 Discipline: MATERIALS SCIENCE;

ESI HC Threshold:284

JCR Journal Grade:1

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 64

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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