Semiconductor-to-metal phase transition in monolayer ZrS < inf> 2 : GGA+U study

Document Type

Conference Proceeding

Publication Date



© 2015 AIP Publishing LLC. We report structural and electronic properties of ZrS 2 monolayer within density functional theory (DFT) by inclusion of Hubbard on-site Coulomb and exchange interactions. The importance of on-site interactions for both ZrS 2 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 ZrS 2 . This phenomenon has important implications in technological applications such as flexible, low power and transparent electronic devices.

Publication Title

AIP Conference Proceedings