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author:

Wang, W. (Wang, W..) [1] | Bai, L. (Bai, L..) [2] | Yang, C. (Yang, C..) [3] | Fan, K. (Fan, K..) [4] | Xie, Y. (Xie, Y..) [5] | Li, M. (Li, M..) [6]

Indexed by:

Scopus

Abstract:

Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS2 are investigated by using the first-principles method. For the O-doped pure monolayer WS2, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS2 is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS2. Then, two typical point defects, including sulfur single-vacancy (VS) and sulfur divacancy (V2S), are introduced to probe the influences of O doping on the electronic properties of WS2 monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS2 with VS defect to a certain degree, but weaken the band gap of monolayer WS2 with V2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS2 cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS2. © 2018 by the authors.

Keyword:

Band gap; Electronic properties; First-principles study; Monolayer WS2; O-doped; Sulfur vacancy-defect

Community:

  • [ 1 ] [Wang, W.]School of Mechano-Electronic Engineering, Xidian University, Xi'an, 710071, China
  • [ 2 ] [Wang, W.]Department of Mechanical Engineering, Northwestern University, Vanston, IL 60208, United States
  • [ 3 ] [Bai, L.]School of Mechano-Electronic Engineering, Xidian University, Xi'an, 710071, China
  • [ 4 ] [Yang, C.]School of Mechano-Electronic Engineering, Xidian University, Xi'an, 710071, China
  • [ 5 ] [Fan, K.]School of Mechano-Electronic Engineering, Xidian University, Xi'an, 710071, China
  • [ 6 ] [Xie, Y.]School of Advanced Materials and Nanotechnology, Xidian University, Xi'an, 710126, China
  • [ 7 ] [Li, M.]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou, 350108, China

Reprint 's Address:

  • [Wang, W.]School of Mechano-Electronic Engineering, Xidian UniversityChina

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Source :

Materials

ISSN: 1996-1944

Year: 2018

Issue: 2

Volume: 11

2 . 9 7 2

JCR@2018

3 . 1 0 0

JCR@2023

ESI HC Threshold:284

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 36

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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