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Materials 2018, 11(2), 218; https://doi.org/10.3390/ma11020218

The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS2: A First-Principles Study

1
School of Mechano-Electronic Engineering, Xidian University, Xi’an 710071, China
2
Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208, USA
3
School of Advanced Materials and Nanotechnology, Xidian University, Xi’an 710126, China
4
School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou 350108, China
*
Authors to whom correspondence should be addressed.
Received: 23 November 2017 / Revised: 18 January 2018 / Accepted: 29 January 2018 / Published: 31 January 2018
(This article belongs to the Section Advanced Nanomaterials)
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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. View Full-Text
Keywords: monolayer WS2; electronic properties; O-doped; sulfur vacancy-defect; first-principles study; band gap monolayer WS2; electronic properties; O-doped; sulfur vacancy-defect; first-principles study; band gap
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Wang, W.; Bai, L.; Yang, C.; Fan, K.; Xie, Y.; Li, M. The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS2: A First-Principles Study. Materials 2018, 11, 218.

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