Investigating compressive buckling on the electro-optical properties of Tetra-Hexagonal-Carbon nanosheet

 In this research, the electro-optical aspects of Tetra-Hexagonal-Carbon allotrope as a two-dimensional nanostructure under compressive buckling parameter based on density functional theory (DFT) with PBE-GGA full potential approximation method using simulation software and computational codes based on first-principles calculations have been investigated. The analysis of the results obtained from the calculations of the electronic properties of this nanostructure, such as the band gap and density of states (DOS) under buckling change, indicates that the energy band gap of this nanosheet as a direct band gap semiconductor with 1.61 eV, increases slightly under the influence of the compressive buckling factor and then decreases down to 1.11 eV by applying higher compressive buckling factors. The optical properties of this nanosheet have smooth and regular changes in the out-of-plane polarization, by applying compressive buckling conditions in the visible light spectrum. Also, according to the obtained results, an acceptable match between the electronic and optical properties of this two-dimensional nanostructure is observed, which indicates the correspondence of electronic and optical behaviors, which can predict this carbon nanosheet is a suitable material for designing electro-optical devices.