Buckling variation effects on optical and electronic properties of GeP2S nanostructure: a first-principles calculation

In this study, by using the first-principles calculations based on density functional theory (DFT), electronic aspects of GeP2S monolayer under effect buckling variation parameter (μ = 0, 2, 4, 6) are theoretically investigated PBE-GGA approximation method, and obtained results have been compared with previous similar structures. The imaginary part dielectric function absorption spectra is presented for in-plane out-of-plane polarization PBE, HSE06, TD-HSE06 methods. Also, optical 2D nanostructure in conditions up to μ 6. It was shown that particularly range visible light spectrum its behaviors match ones. Consequently, suggest as a suitable material designing optoelectronic devices.