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Structural, electrical, phonon, and optical properties of Ti- and V-doped two-dimensional MoS2.
- Source :
-
Chemical Physics Letters . Apr2017, Vol. 674, p157-163. 7p. - Publication Year :
- 2017
-
Abstract
- The effects of metal-site substitution into two-dimensional transition metal dichalcogenides (2D-TMDs) to further modify its unique properties remain largely unexplored. This work utilizes first-principles density functional theory (DFT) calculations to quickly explore various concentrations of Ti dopants on 2D-MoS 2 and investigate their effect on structural, electrical, phonon, and optical properties. These effects decrease with concentration until they converge at 2.083 at.% Ti, where the dopants are effectively isolated. These results were then compared with 2.083 at.% V in MoS 2 . Our work reviews the effects of metal-site substitution in 2D-MoS 2 , identifying factors for tailoring the performance of 2D-TMD materials. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 674
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 121753232
- Full Text :
- https://doi.org/10.1016/j.cplett.2017.02.053