期刊名称：International Journal of Computer Science and Network Security
印刷版ISSN：1738-7906
出版年度：2019
卷号：19
期号：1
页码：28-33
出版社：International Journal of Computer Science and Network Security
摘要：This work examines the effect of co-doping the Si and Ge on the structure of graphene in terms of the structural, electronic and optical properties based on First-principles (FPS) density functional theory calculations. The immersion of impurity atoms was increased from 8.33% to 12.5% and their causes on pure graphene characteristics were investigated. It is observed that, co-doping of Si and Ge atoms in graphene leads to broadening of band gap at the Dirac K-point. We also found that, co-doping of silicon and germanium atoms in graphene lattice significantly changes its optical parameters in the visible range of spectrum. These results suggest a unique method to tailor the opto-electronic properties of graphene layer which can be realized on experimental basis as well.
关键词：Graphene;doping;Fermi energy level;VASP;Dirac Point
