A density functional theory study of electronic properties of substitutional alloying of monolayer MoS2 and CeS2 surface models
详细信息 查看全文
- 作者：Abdul Majida ; c ; ; Zawaria Ghaffara ; Usman Ali Ranab ; Salah Ud-Din Khanb ; Masato Yoshiyac
- 关键词：MoS2 ; Electronic structure ; Ab-initio calculations
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 May 2016
- 年：2016
- 卷：1084
- 期：Complete
- 页码：98-102
- 全文大小：1277 K
文摘
- •
MoS2 is semiconductor whereas CeS2 is metallic.
- •
Incorporation of Ce causes an increase in population of states in MoS2.
- •
Fermi energy reduced consistently.
- •
Semiconductor to metal transition.
- •
The alloy did not exhibit spin polarization.