Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations

TL;DR

This study calculates the electronic band structure and energy gap of penta-graphene using DFT and G0W0 methods, highlighting its stability and comparing different computational approaches.

Contribution

It introduces the calculation of penta-graphene's band structure with advanced methods, providing insights into its electronic properties.

Findings

Penta-graphene is a stable carbon allotrope stronger than graphene.

Band structure and energy gap are computed using DFT and G0W0.

Comparison of band gaps obtained from different DFT methods.

Abstract

In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory (DFT) methods. We plot the band structure of penta-graphene which calculated with the generalized gradient approximation functional, about Fermi energy.