Graphene and Some of its Structural Analogues: Full-potential Density Functional Theory Calculations

TL;DR

This study uses full-potential density functional theory to analyze the structural and electronic properties of graphene and its analogues, revealing new insights into materials like ZnSe and various binary monolayers with potential nano-device applications.

Contribution

It provides new computational data on ZnSe and several binary monolayers, including their bulk moduli and charge carrier effective masses, which were not previously reported.

Findings

Confirmed some existing results on graphene analogues

New data on ZnSe and binary monolayer properties

Potential for future synthesis and nano-device applications

Abstract

Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While our calculations corroborate some of the reported results based on different methods, our results on ZnSe, the two dimensional bulk modulus of ML-GeC, ML-AlN, ML-GaN, ML-ZnO and ML-ZnS and the effective masses of the charge carriers in these binary mono-layers are something new. With the current progress in synthesis techniques, some of these new materials may be synthesized in near future for applications in nano-devices.