Graphene allotropes: stability, structural and electronic properties from DF-TB calculations

TL;DR

This study uses the density-functional-based tight-binding method to systematically compare the stability, structure, and electronic properties of 12 different graphene allotropes, aiding the development of new graphene-like materials.

Contribution

It provides a comprehensive comparative analysis of multiple graphene allotropes using DF-TB calculations, highlighting their potential for material engineering.

Findings

Identified stable graphene allotropes with unique electronic properties

Compared structural variations across 12 allotropes

Provided insights into potential applications of novel graphene-like materials

Abstract

Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering of novel graphene-like materials.