摘要
Ⅰ型Sr填充Si基单晶笼合物为具有较高热电性能的热电材料。基于第一性原理分别对Sr填充Si基笼合物Sr_8Ga_(16)Si_(30-x)Sn_x(x=0、1、5、10)的能带结构和态密度进行计算,结果表明随着Sn原子含量的增加,笼合物晶格常数变大,带隙变小,Sn原子和Si原子的共同作用使得材料能带结构发生改变,Sn掺杂使得材料的带边结构不对称性加剧,表明其因具有较为优越的热电性能。
Type-Ⅰ Sr filled Si-based clathrates is an efficient thermoelectric material. The energy band structure and density of state of Sr filled Si-based clathrates Sr8Ga（16）Si（30-x）Snx（ x = 0,1,5,10） was calculated with the first principle. The result shows that the lattice constant inceases and the energy gap becomes narrow when the Sn atom content increased. The change of energy band structure is attributed to the co-interaction of Sn and Si atoms. The worse symmetry of band edge structure is intensified by Sn dopping,indicating the high thermoelectric performance of this kind of materals.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2016年第6期1504-1507,1513,共5页
Journal of Synthetic Crystals
基金
国家自然科学基金(61505018)
重庆文理学院项目(R2012CJ18&Z2013CJ02)
关键词
热电材料
笼合物
能带结构
第一性原理
thermoelectric material
clathrates
energy band structure
first principle
