Molecular Dynamics Simulations of Si ion Substituted Graphene by Bombardment

2018 5th International Conference on Advanced Composite Materials and Manufacturing Engineering

Qin, Xinmao^1 ; Yan, Wanjun^1 ; Guo, Xiaotian^2 ; Gao, Tinghong^3 ; Xie, Quan^3

School of Electronic and Information Engineering, Anshun University, Anshun

561000, China^1

School of Mathematics and Physics, Anshun University, Anshun

561000, China^2

College of Big Data and Information Engineering, Guizhou University, Guiyang

550025, China^3

关键词: Carbon atoms;    Graphene sheets;    Molecular dynamics simulations;    Reactive empirical bond orders;    Silicon atoms;    Silicon ion;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/394/2/022020/pdf
DOI  :  10.1088/1757-899X/394/2/022020

来源: IOP

【 摘 要 】

Molecular dynamics simulations with Tersoff-Ziegler-Biersack-Littmark (Tersoff-ZBL) potential and adaptive intermolecular reactive empirical bond order (AIREBO) potential are performed to study the substitutional process of silicon ions by bombardment. The silicon ions bombardment of graphene is simulated at energies 100 eV, 100 eV, 68 eV and 67 eV, respectively. All silicon atoms are substitute for the relevant carbon atoms at these energies. And a perfect region of SiC structure in graphene sheet is observed, this approach can viewed as a new preparation of graphene-based SiC electronics in theory.