Atomic defect states in monolayers of MoS2 and WS2
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- 作者：Saboura Salehia ; Alireza Saffarzadeha ; b ; asaffarz@sfu.ca" class="auth_mail" title="E-mail the corresponding author
- 关键词：Layered transition-metal dichalcogenides ; Vacancy defect ; Midgap states ; Electronic properties ; Slater&ndash ; Koster tight-binding model
- 刊名：Surface Science
- 出版年：2016
- 出版时间：September 2016
- 年：2016
- 卷：651
- 期：Complete
- 页码：215-221
- 全文大小：2866 K
文摘
Slater–Koster tight-binding model with sp3d5 orbitals presents a more accurate band structure.
The band structure and density of states of defective MoS2 and WS2 monolayers are calculated.
The metal vacancies have potential to make the monolayers as p-type semiconductors.
The sulphur defects can turn the system into an n-type semiconductor.