材料科学
钙钛矿(结构)
带隙
半导体
晶格常数
化学稳定性
直接和间接带隙
电子结构
电子波段
格子(音乐)
吸收(声学)
热力学
电子能带结构
凝聚态物理
结晶学
光电子学
光学
衍射
复合材料
物理
化学
声学
作者
Qi-Qi Liang,De‐Yuan Hu,Tian‐Yu Tang,Hua-Xu Gao,Shi-Quan Wu,Li Li,Yan-Lin Tang
标识
DOI:10.1016/j.jmrt.2022.12.148
摘要
The stability, electronic, optical and thermodynamic properties of X3OI (X = Na, K, Rb) have been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal lattice constants of the three materials. The results show that the three compounds are stable and the calculated thermodynamic properties show that they conform to Dulong-Petit's law. They absorb light more strongly in the ultraviolet region and are direct bandgap semiconductors, which can be potential photodetector materials. Rb3OI has a band gap value of 1.69eV, which has the potential to be used as the absorption layer material for perovskite solar cells. The results provide a theoretical basis for further experimental study of these three materials.
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