期刊
APPLIED SURFACE SCIENCE
卷 541, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.148417
关键词
2D-SiC; Density functional theory; Electronic properties; Li-ion battery; Binding energy; Diffusion barrier; Specific capacity
类别
资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT, and Future Planning [2018R1A2B6006320]
First-principles density functional theory calculations were used to evaluate the potential application of monolayer Silicon carbide (SiC) with topological and point defects. The study found that SiC with Stone-Wales defect showed improved Li binding property and higher conductivity, indicating it as a promising candidate for LIBs anode materials.
First-principles density functional theory (DFT) computations are carried out to assess the potential application of a monolayer Silicon carbide (SiC) with the presence of topological and point defects. Results show that the unstable binding of pristine SiC makes it a poor candidate for the anode material. However, the introduction of vacancy and Stone-Wales type topological defect in SiC possesses a stable Li binding property. Besides, all the defective configuration showed higher electrical conductivity, superior mechanical robustness and stable formation energy. We also observed a structural reorientation from point to topological defect with a 5-8-5 ring formation in C and Si-C bi-vacancy and a Li-mediated phenomenon in the case of Si bi-vacancy. All the configurations under consideration exhibited low open-circuit voltage (0.1 V), a low Li diffusion barrier (similar to 0.77 eV), and a fairly high specific capacity (501 mAh/g for Stone-Wales) compared to the conventional graphite anode. Besides, the ab initio molecular dynamics calculations confirmed the thermal stability and structural integrity of the defective SiC. Based on these findings, the present study suggests that SiC with a Stone-Wales defect can be a forthcoming candidate for the anode of LIBs.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据