Investigating the effect of compressive strain on the electro-optical properties of the two-dimensional penta-graphene nanostructure in the base of Density Function Theory

In this article, new research is based on density functional theory (DFT), and simulation of first-principles calculations, to investigate the effects of vertical compressive strain on the properties of two-dimensional penta-graphene nanostructure. First, to validate this research's results, the structural and electronic properties of penta-graphene were investigated in the optimal state, and the results show a good agreement with previous research. Investigating the electronic properties of penta-graphene under the conditions of compressive strain indicates the change of the energy band gap from indirect to direct. Also, the examination of the optical properties of this two-dimensional nanostructure under compressive strain conditions shows the compatibility of this nanostructure's optical and electronic behaviors. According to the results obtained in this research, the two-dimensional nanostructure of penta-graphene can be introduced as a suitable material for the design of electro-optical devices.