Energetics and electronic structure of Janus WSSe formation by continuous chalcogen substitutions
Yanlin Gao,
Mina Maruyama,
Susumu Okada
Abstract:We investigated the energetics and the electronic structure of Janus WSSe when formed by continuous sulfurization and selenization of WSe$_2$ and WS$_2$, respectively, using density functional theory combined with the effective screening medium method. The total energy of WS$_{2-x}$Se$_x$ is sensitive to the stoichiometry. The total energy increases monotonically as the substitutional surface selenization of WS$_2$ increases. The sulfurization of WSe$_2$ causes complex energetics with respect to the number of… Show more
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