Issue 8, 2014

Effects of the electric field on the properties of ZnO–graphene composites: a density functional theory study

Abstract

In this work, the effects of the electric field on the properties of ZnO–graphene composites were theoretically studied using density functional theory calculations. Three types of ZnO–graphene composites including composites of pristine graphene, graphene with defects as well as graphene oxide and a ZnO bilayer were studied. We calculated and analyzed the binding energies, charge transfer, band structures and work functions of the above composites under the external electric fields. The DFT calculation results demonstrate that the binding energies are sensitive to the electric field, and increasing the external electric field gives rise to stronger binding energies. The extent of charge transfer is correlated with the magnitude of the external electric field, but the band gaps are hardly affected by the external electric field. The work functions vary depending on the different structures of the composites and surface sides, and they are also tunable by the external electric field.

Graphical abstract: Effects of the electric field on the properties of ZnO–graphene composites: a density functional theory study

Article information

Article type
Paper
Submitted
09 Jul 2013
Accepted
05 Nov 2013
First published
11 Nov 2013

Phys. Chem. Chem. Phys., 2014,16, 3542-3548

Effects of the electric field on the properties of ZnO–graphene composites: a density functional theory study

W. Geng, X. Zhao, W. Zan, H. Liu and X. Yao, Phys. Chem. Chem. Phys., 2014, 16, 3542 DOI: 10.1039/C3CP52841C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements