Eur. Phys. J. B (2018) 91: 46
https://doi.org/10.1140/epjb/e2018-80396-2

Regular Article

Crown oxygen-doping graphene with embedded main-group metal atoms

¹ State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, P.R. China
² School of Physics and Telecommunication Engineering, Shaanxi Sci-Tech University, Hanzhong 723001, Shaanxi, P.R. China
³ School of Science, Beijing University of Posts and Telecommunications, Beijing 100876, P.R. China
⁴ Beijing Computational Science Research Center, Beijing 100084, P.R. China
⁵ State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, P.R. China

^a e-mail: lupengfei@bupt.edu.cn

Received: 4 July 2017
Received in final form: 24 October 2017
Published online: 19 February 2018

Abstract

Different main-group metal atoms embedded in crown oxygen-doping graphene (metal@OG) systems are studied by the density functional theory. The binding energies and electronic structures are calculated by using first-principles calculations. The binding energy of metal@OG system mainly depends on the electronegativity of the metal atom. The lower the value of the electronegativity, the larger the binding energy, indicating the more stable the system. The electronic structure of metal@OG arouses the emergence of bandgap and shift of Dirac point. It is shown that interaction between metal atom and crown oxygen-doping graphene leads to the graphene’s stable n-doping, and the metal@OG systems are stable semiconducting materials, which can be used in technological applications.