3 years ago

Composition Dependence of the Charge Driven Phase Transition in Group-VI Transition Metal Dichalcogenides.

Urvesh Patil, Nuala M. Caffrey

Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X = S, Se) are known to undergo charge induced transitions from semi-conducting H phases to metallic T phases. However, it is difficult to experimentally decouple the effect of composition-dependent energy barriers from indirect effects related to alkali metal-induced exfoliation. Here, using first-principles calculations, we study the energetics of transition between the different structural polytypes of four group-VI TMDs upon lithium adsorption. The calculated barriers provide an explanation for the high proportion of H phase remaining in alkali-treated MoS$_2$ compared to other group-VI monolayers. Likewise, the high proportion of metallic phase in WS$_2$ monolayers after alkali treatment can be explained by a high barrier to revert back to the H phase once in a neutral state.

Publisher URL: http://arxiv.org/abs/1901.02697

DOI: arXiv:1901.02697v1

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