Prediction and study of structural and electro-optical properties of two-dimensional sulfur germanium diphosphide nanostructure by Density Function Theory (DFT)

In this paper, a new two-dimensional nanostructure called germanium sulfur diphosphide (GeP2S) structure, in the framework of the Density Functional Theory (DFT) has been predicted. In addition to studying the static and dynamic stability; structural properties of this two-dimensional nanostructure have also been compared with similar previous structures. The research findings indicate the acceptable stability of the proposed monolayer. The electronic aspects of this monolayer in the optimal state have been investigated and presented by two methods of hybrid function approximation (HSE06) and generalized gradient approximation method (GGA-PBE). The study of electron properties of this proposed monolayer introduces it as an indirect semiconductor with an energy gap of 1.367 eV by the HSE06 approximation and 0.688 eV by PBE-GGA approximation method. Study of optical properties of this proposed nanostructure indicate the agreement of optical band gap with the electronic band gap of this two-dimensional monolayer, especially in the HSE06 approximation method. Based on the findings of this study, due to the relatively high absorption rate and very low reflectivity in the visible spectrum in the energy range of 1 to 5 eV, if this proposed nanostructure is synthesized can be considered suitable for optical applications, especially in solar energy devices.