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author:

Wang, Weidong (Wang, Weidong.) [1] | Bai, Liwen (Bai, Liwen.) [2] | Yang, Chenguang (Yang, Chenguang.) [3] | Fan, Kangqi (Fan, Kangqi.) [4] | Xie, Yong (Xie, Yong.) [5] | Li, Minglin (Li, Minglin.) [6] (Scholars:李明林)

Indexed by:

EI Scopus SCIE

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 x 2 x 1, 3 x 3 x 1, 4 x 4 x 1 and 5 x 5 x 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 x 2 x 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 x 3 x 1 and 4 x 4 x 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 x 5 x 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 (V-S) and sulfur divacancy (V-2S), 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 V-S defect to a certain degree, but weaken the band gap of monolayer WS2 with V-2S 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.

Keyword:

band gap electronic properties first-principles study monolayer WS2 O-doped sulfur vacancy-defect

Community:

  • [ 1 ] [Wang, Weidong]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China
  • [ 2 ] [Bai, Liwen]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China
  • [ 3 ] [Yang, Chenguang]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China
  • [ 4 ] [Fan, Kangqi]Xidian Univ, Sch Mechanoelect Engn, Xian 710071, Shaanxi, Peoples R China
  • [ 5 ] [Wang, Weidong]Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA
  • [ 6 ] [Xie, Yong]Xidian Univ, Sch Adv Mat & Nanotechnol, Xian 710126, Shaanxi, Peoples R China
  • [ 7 ] [Li, Minglin]Fuzhou Univ, Sch Mech Engn & Automat, Fuzhou 350108, Fujian, Peoples R China

Reprint 's Address:

  • 李明林

    [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, Minglin]Fuzhou Univ, Sch Mech Engn & Automat, Fuzhou 350108, Fujian, Peoples R China

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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 Discipline: MATERIALS SCIENCE;

ESI HC Threshold:284

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 35

SCOPUS Cited Count: 36

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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