First-principles study on the two-dimensional siligene (2D SiGe) as an anode material of an alkali metal ion battery

被引：69
|
作者：
Sannyal, Arindam [1 ]
Ahn, Yoonho [2 ]
Jang, Joonkyung [1 ]
机构：
[1] Pusan Natl Univ, Dept Nanoenergy Engn, Busan 46241, South Korea
[2] Korea Univ Technol & Educ, Sch Liberal Arts, Cheonan 31253, South Korea
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2019年 / 165卷
基金：
新加坡国家研究基金会;
关键词：
Alkali metal ion battery; Density functional theory; Two-dimensional materials; Siligene; Storage capacity; Voltage; CAPACITY ELECTRODE MATERIAL; LITHIUM-ION; AB-INITIO; THEORETICAL PREDICTION; VS2; MONOLAYER; NA; DIFFUSION; LI; PERFORMANCE; SODIUM;
D O I：
10.1016/j.commatsci.2019.04.039
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
By using the density functional theory, we propose that the two-dimensional (2D) SiGe is a promising anode material of a sodium or potassium ion battery. We confirm the thermal and dynamic stabilities of the SiGe sheet by calculating the formation energy and phonon dispersion, respectively. The SiGe sheet provides moderate/low migration energy barriers for the alkali metal atoms (0.14-0.35 eV), suggesting fast charge/discharge rates. The SiGe sheet gives high theoretical capacities (for Li/K similar to 532 mA h g(-1) and for Na similar to 1064 mA h g(-1)) and stable voltage profiles.
引用
收藏
页码：121 / 128
页数：8
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