期刊
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
卷 127, 期 -, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.mssp.2021.105728
关键词
Defective perovskites; Thermal conductivity; Flat valence bands; p-type conductivity; Seebeck coefficient; Power factor
类别
资金
- Deanship of Scientific Research at Princess Nourah Bint Abdulrahman University through the Fast-track Research Funding Program
Lead-free defective perovskites Cs2SeCl6 and Cs2TeCl6 are suggested as efficient high temperature thermoelectric materials based on first principle calculations. The calculations predict high stability and p-type conductivity in both compounds, resulting in high Seebeck coefficient. High ZT values and reasonable power factor at 800 K make these compounds promising for thermoelectric power generation at high temperatures.
On basis of our first principle calculations, we suggest lead free defective perovskites Cs2SeCl6 and Cs2TeCl6 as efficient high temperature thermoelectric materials. Our calculations predict high stability of these materials. The calculated flat valence bands in these compounds results high values of Seebeck coefficient. The density of states predicts the p-type conductivity in both compounds which was confirmed from positive value of Seebeck coefficient. The calculated thermal conductivity was found as low, 1.068 and 0.697 W/mK for Cs2SeCl6 and Cs2TeCl6, respectively at 800 K. This results high ZT values in comparison of lead halide pemvskites. The combination of high electrical conductivity with Seebeck coefficient give rise to reasonable values of power factor 0.81 x 10(-3) W/mK(2) for Cs2SeCl6 and 0.83 x 10(-3) W/mK(2) for Cs2TeCl6 at 800 K. Furthermore, our calculated mechanical properties predicted the studied compounds as ductile. The ductile nature along with high values of thermoelectric parameters makes Cs2SeCl6 and Cs2TeCl6 compounds more promising for thermoelectric power generation at high temperatures.
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