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

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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.