Owing to highly peculiar properties such as tunable electronic band gaps and coexistence of Rashba, excitonic and piezoelectric effects, low-dimensional Janus transition metal chalcogenides (TMDs) have received growing attention across...
Two-dimensional Janus MXY materials have been successfully synthesized from their parent species by CVD, SEAR, or PLD techniques. However, their detailed evolution process and underlying atomistic mechanism are far from understood conclusively, which are prompts for further research. Here, taking Janus MoSSe as a representation, the evolution process from MoS 2 is systematically investigated by first-principles calculation. The simulation shows that the lowest formation energy of MoS (2−δ) Se δ increases with selenylation ratio δ. Unexpectedly, Se atoms prefer to form a pair in next-nearest neighboring state (Se−NN−Se), eventually transferred into a growth rule of (6n + 1) during the evolution process. Particularly, it is demonstrated that the stability of the intermediate is mainly governed by the Mo 4d orbitals in different distorted triangular crystal fields, rendering a different degree of orbital splitting. Both the occupied and unoccupied Mo 4d orbitals of Se−NN−Se are farther from the Fermi level than other cases, which is clearly illustrated by d-band center theory. These findings will be helpful to understand the evolution process and the underlying atomistic mechanism of Janus MXY.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.