Photoninduced charge redistribution of graphene determined by edge structures in the infrared region

Jian Chai; Xijiao Mu; Jing Li; Liangxin Zhu; Kunpeng Zhai; Mengtao Sun; Yuee Li

doi:10.1016/j.saa.2019.117858

Photoninduced charge redistribution of graphene determined by edge structures in the infrared region

Spectrochim Acta A Mol Biomol Spectrosc. 2020 Mar 15:229:117858. doi: 10.1016/j.saa.2019.117858. Epub 2019 Nov 25.

Authors

Jian Chai¹, Xijiao Mu², Jing Li³, Liangxin Zhu¹, Kunpeng Zhai², Mengtao Sun⁴, Yuee Li⁵

Affiliations

¹ School of Information Science and Engineering, Lanzhou University, China.
² School of Mathematics and Physics, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, University of Science and Technology Beijing, Beijing 100083, China.
³ Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
⁴ School of Mathematics and Physics, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, University of Science and Technology Beijing, Beijing 100083, China. Electronic address: mengtaosun@ustb.edu.cn.
⁵ School of Information Science and Engineering, Lanzhou University, China. Electronic address: liyuee@lzu.edu.cn.

PMID: 31813728
DOI: 10.1016/j.saa.2019.117858

Abstract

By using the ab initio density-functional theory method, we investigated the charge redistribution of monolayer graphene with ZigZag and/or ArmChair edges upon infrared excitation. The photoinduced charge redistribution is strongly dependent on edge types. The priority of electrons transfer has been revealed by charge density difference. To further investigate the influence of edge types on optical properties, the dielectric constants and absorption coefficient of graphene with various edge types have been calculated. The edge types have a non-negligible influence on optical properties of graphene, and the Zigzag edge graphene owns stronger optical absorption in infrared region. Our results are potentially beneficial for designing graphene nanodevices in the infrared region.

Keywords: Density functional theory; Edge structure; Graphene; Infrared.