Analysis of energy gap opening in graphene oxide

4th Workshop on Theory, Modelling and Computational Methods for Semiconductors

物理学;计算机科学

Lundie, Mark^1 ; Zljivancanin, Zeljko^2 ; Tomic´, Stanko^1

Joule Physics Laboratory, University of Salford, United Kingdom^1

Vina Institute of Nuclear Sciences, University of Belgrade, Serbia^2

关键词: Ab initio;    Electronic energies;    Functionalisation;    Gap opening;    Hybrid DFT;    Optically Active;    Visible light;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/526/1/012003/pdf
DOI  :  10.1088/1742-6596/526/1/012003

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

The utilisation of graphene structures as photonics materials mandates that an optically active electronic energy gap be formed. Opening of a gap in graphene has been demonstrated by functionalisation with H, F, or O atoms, while experimental observations of graphene oxide have hinted at interesting optical properties, with the potential for absorption of visible light. As such, our analysis is focused on O functionalisation of graphene. We present results from extensive ab initio and hybrid DFT calculations, demonstrating the creation of an optically active gap.