13:38 〜 13:40
[SO-PS-08-05] First-Principles Study for Structural and Electronic Properties of Janus and Alloy Monolayers in Transition Metal Dichalcogenides
We theoretically investigate the stability and electronic properties of Janus and alloy monolayers in transition metal dichalcogenides (TMDs) on the basis of first-principles calculations. Our first-principles calculations demonstrate that lattice mismatch between constituent TMDs is crucial for the stability and miscibility of Janus and alloy monolayers. According to the energy difference between Janus and alloy monolayers, it is expected that Janus MoSSe, WSSe, CrSSe, MoSeTe and WSeTe monolayers can be formed due to the small energy differences between Janus and alloy monolayers. The calculated results give insights for the realization of Janus monolayers in TMDs.