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

摘要

A new 2D stable crystal of zirconium-sulfur compound namelyPmmn-ZrS2monolayer 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 newPmmn-ZrS2monolayer 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.