八面体
密度泛函理论
钙钛矿(结构)
材料科学
凝聚态物理
相(物质)
带隙
化学物理
电子结构
混合功能
卤化物
电子能带结构
结晶学
晶体结构
作者
Omar Allam,Colin Holmes,Zev Greenberg,Ki Chul Kim,Seung Soon Jang
出处
期刊:ChemPhysChem
[Wiley]
日期:2018-10-05
卷期号:19 (19): 2559-2565
被引量:16
标识
DOI:10.1002/cphc.201800382
摘要
In this study, we have developed a protocol for exploring the vast chemical space of possible perovskites and screening promising candidates. Furthermore, we examined the factors that affect the band gap energies of perovskites. The Goldschmidt tolerance factor and octahedral factor, which range from 0.98 to 1 and from 0.45 to 0.7, respectively, are used to filter only highly cubic perovskites that are stable at room temperature. After removing rare or radioactively unstable elements, quantum mechanical density functional theory calculations are performed on the remaining perovskites to assess whether their electronic properties such as band structure are suitable for solar cell applications. Similar calculations are performed on the Ruddlesden-Popper phase. Furthermore, machine learning was utilized to assess the significance of input parameters affecting the band gap of the perovskites.
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