Semiconductor-to-metal Phase Transition in Monolayer ZrS2: GGA+U Study.

Document Type

Article

Publication Date

6-24-2015

Journal Title

AIP Conference Proceedings

Volume

1665

Abstract

We report structural and electronic properties of ZrS2 monolayer within density functional theory (DFT) by inclusion of Hubbard on-site Coulomb and exchange interactions. The importance of on-site interactions for both ZrS2 bulk and monolayer has been highlighted that significantly improves the electronic band-gap. It is demonstrated that mechanical strain induces structural phase transition that results in semiconductor-to-metal transition in monolayer ZrS2. This phenomenon has important implications in technological applications such as flexible, low power and transparent electronic devices. [ABSTRACT FROM AUTHOR]

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