期刊
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
卷 9, 期 6, 页码 13043-13053出版社
ELSEVIER
DOI: 10.1016/j.jmrt.2020.09.046
关键词
Density functional theory; Visible region band gap; Solar cell; Transport properties; Polar covalent bonding
资金
- Deputyship for research AMP
- innovation, Ministry of Education in Saudi Arabia [2020-132-BASRC]
- Deanship of Scientific Research at Princess Nourah Bint Abdulrahman University through the Fast-track Research Funding Program
- Research Center of the Female Scientific and Medical Colleges, Deanship of Scientific Research, King Saud University
The solar cells and thermoelectric generators are the main sources of renewable energy. In current article, we have analyzed the electronic, optical, and transport characteristics of K2TiI6 and Rb2TiI6 by density functional theory (DFT) based Wien2k code through modified Becke and Johnson (mBJ) potential. The structural and thermodynamic stability are certified by tolerance factor (0.99-1.0) and negative formation energy. The bonding nature is illustrated by color charge density. The band gap of 1.39 eV and 1.48 eV for K2TiI6 and Rb2TiI6 demonstrate the maximum absorption of light takes place in visible region (1.5 eV-3 eV), which makes them new potential materials for solar cells. Moreover, the reflection of light and optical loss is negligible in the visible region. The transport characteristics have been explained by classical Boltzman transport (CBT) based BoltzTraP code in terms of thermal to electrical conductivity ratio, Seebeck coefficient, and figure of merit. The figure of merit lies between 0.75 to 0.76, which is decent for thermoelectric characteristics. (C) 2020 The Author(s). Published by Elsevier B.V.
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