硅酸盐学报2017，Vol.45Issue(12)：1758-1762,5.DOI:10.14062/j.issn.0454-5648.2017.12.05
CuInTe2的电子结构、晶格振动及热电性质
Electronic Structure, Lattice Vibration and Thermoelectric Properties of CuInTe2
摘要
Abstract
The electronic structure, lattice vibration and thermoelectric transport properties of CuInTe2 were investigated by the first-principles calculations. It is indicated that CuInTe2 can be used as a potentialp-type thermoelectric material since the valence band maximum (VBM) is contributed by three heavy bands, which favors the promotion of the effective mass of hole. Cu and Te atoms are effectively hybridized at VBM, which form a conducting pathway for charge carriers. Based on the analysis of lattice dynamics, the thermal conductivity of CuInTe2 can be reduced by introducing the structural defects at Cu, In and Te sites to increase the scatter of phonon. The carrier concentration dependence of thermoelectric transport properties ofp-type CuInTe2 at different temperatures was investigated. The results show that p-type CuInTe2 can obtain the figure of merit value of 1.6 at 900 K and 4.7×1019cm-3 carrier concentration, indicating thatp-type CuInTe2 is a promising thermoelectric material at high temperatures.关键词
电子结构/晶格振动/热电性质/p型CuInTe2Key words
electronic structure/lattice dynamics/thermoelectric properties/p-type CuInTe2分类
数理科学引用本文复制引用
杨建会,范强,何知宇..CuInTe2的电子结构、晶格振动及热电性质[J].硅酸盐学报,2017,45(12):1758-1762,5.基金项目
四川省教育厅资助重点科研项目(17ZA0195) （17ZA0195）
乐山市科技局资助重点科研项目(17GZD048) （17GZD048）
乐山师范学院前瞻性与技术创新重点项目(Z16016)资助. （Z16016）
