Ab-initio study of electronic and optical properties of biaxially deformed single-layer GeS. (August 2018) - Pham, Khang D.
Abstract: In the present work, using density functional theory (DFT), we investigate the influence of biaxial strain ε b 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. Highlights: Single-layer GeS is an indirect band gap semiconductor of 1.82 eV at the equilibrium state. Semiconductor-metal phase transition occurs in single-layer GeS at large compression biaxial strain. Optical absorption of single-layer GeS is high in the range of the middle ultraviolet lights. Effect of biaxial strain on optical spectra are only apparent in energy domain greater than 4 eV.