A DFT based prediction of a new 2D zirconium disulfide Pmmm-ZrS2 monolayer: A quasi direct band gap semiconductor

Abstract

A new 2D stable crystal of zirconium-sulfur compound namely Pmmn-ZrS2 monolayer by using density functional theory is predicted. Our computations confirm that our proposed ZrS2 monolayer indicates good energetic, kinetic, and thermal stabilities as proved by the crystal energy analysis, phonon modes computation, and the molecular dynamic assessment respectively. Investigation in its electronic properties shows the new Pmmn-ZrS2 monolayer is a quasi direct semiconductor with a band gap of about 1.53 eV obtained by HSE06 hybrid functional method can be modulated by external in-plane strain effects. These results suggest this monolayer as a useful material for application in nano-electronic devices.