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

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

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 discu...

Full description

Bibliographic Details
Main Authors: Weidong Wang, Liwen Bai, Chenguang Yang, Kangqi Fan, Yong Xie, Minglin Li
Format: Article
Language:English
Published: MDPI AG 2018-01-01
Series:Materials
Subjects:
monolayer WS2
electronic properties
O-doped
sulfur vacancy-defect
first-principles study
band gap
Online Access:http://www.mdpi.com/1996-1944/11/2/218

Internet

http://www.mdpi.com/1996-1944/11/2/218

Similar Items