Structural, electrical, phonon, and optical properties of Ti- and V-doped two-dimensional MoS₂

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.