Ab-initio study of electronic and optical properties of biaxially deformed single-layer GeS

In the present work, using density functional theory (DFT), we investigate the influence of biaxial strain εb on electronic and optical properties of single-layer GeS. Our DFT calculations show that single-layer GeS is a semiconducting material at equilibrium and semiconductor-metal phase transition may occur at large compression biaxial strain. The optical absorption of single-layer GeS is high in the range of the middle ultraviolet lights. Besides, the biaxial has a great impact on the optical spectra of single-layer GeS in the high energy domains. The semiconductor-metal phase transition and the computational results of the absorption of GeS can provide more useful information for applications in nanoelectromechanical and optoelectronic devices. © 2018 Elsevier Ltd