First-Principles Study of Electronic and Optical Properties and Photocatalytic Performance of MS Monolayer under Strain

The study explores the mechanical, optoelectrical and photocatalytic properties of GeS SnS structures by Density Function Theory (DFT) through Quantum Espresso software. results show that are semiconductor materials at equilibrium with band gaps 1.75 eV 1.4 eV, respectively. gap these two tends to increase under tensile strain decrease compressive strain. Especially, -10%, decreases dramatically becomes metallic, while still maintains properties. absorption coefficient is changed significantly in ultraviolet region biaxial Besides, our calculations also have can become good candidates for overall water-splitting obtained from this basis application microelectromechanical optoelectronic devices cleaning technology.