Structural, Electrical, Phonon, and Optical Properties of Ti- and V-Doped Two-Dimensional MoS₂

Authors

Izaak Williamson, Boise State UniversityFollow
Shasha Li, University of Hong Kong
Andres Correa Hernandez, Boise State University
Matthew Lawson, Boise State University
Yue Chen, University of Hong Kong
Lan Li, Boise State UniversityFollow

Document Type

Article

Publication Date

4-16-2017

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-MoS₂ 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 MoS₂. Our work reviews the effects of metal-site substitution in 2D-MoS₂, identifying factors for tailoring the performance of 2D-TMD materials.

Publication Information

Williamson, Izaak; Li, Shasha; Hernandez, Andres Correa; Lawson, Matthew; Chen, Yue; and Li, Lan. (2017). "Structural, Electrical, Phonon, and Optical Properties of Ti- and V-Doped Two-Dimensional MoS2". Chemical Physics Letters, 674, 157-163. https://doi.org/10.1016/j.cplett.2017.02.053