Semiconductor-to-metal phase transition in monolayer ZrS2: GGA+U study

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.