Electronic and optical aspects of GeP2S 2D monolayer under biaxial stress and strain conditions

In this article, a new two-dimensional nanostructure called GeP2S, as an indirect bandgap semiconductor with rectangular atomic configuration, is introduced using simulation with computational codes based on density functional theory. The stability and structural properties of this nanostructure are theoretically investigated by comparing with previously studied similar structures. Our findings proved that GeP2S monolayer indicates a good stability. The electronic aspects of GeP2S monolayer in optimized state have been compared and presented by HSE06 and PBE-GGA approximation methods. Exploring the electronic properties shows that the proposed monolayer is an indirect semiconductor with a moderate bandgap of about 1.367 eV, calculated by HSE06 approximation method. The electronic and optical properties of this monolayer under effects of biaxial stress and strain up to 6% are investigated by PBE-GGA approximation method, and compared with the optimized state in order to represent and propose for upcoming experimental attempts to design the electro-optic applications and devices, especially in solar energy devices.