甲脒
钙钛矿(结构)
碘化物
掺杂剂
六角相
相(物质)
无机化学
化学
相变
卤化物
化学物理
三碘化物
材料科学
结晶学
兴奋剂
热力学
光电子学
有机化学
物理
作者
Jiajia Zhang,Chenggen Xie,Gang Li,Panpan Dai,Lei Yang,Renyong Liu,Bicai Pan
摘要
First-principles calculations have been performed to study the effect of cation replacement with methylammonium (MA+), Cs+, and Rb+ on the properties of formamidinium lead iodide (FAPbI3) perovskite. It is found that these dopants could improve the stability of the desired α phase of FAPbI3 at reduced temperature by lowering the transition temperature between the perovskite cubic α phase and nonperovskite hexagonal δ phase. Interestingly, the optical absorption properties and the effective masses of holes of FAPbI3 perovskite are only slightly affected. The nature of the improvement of the phase stability resulting from the cation replacement is revealed. However, the calculated mixing energies indicate that these multication materials still suffer long-term instability. Our results provide theoretical guidance for improving current multication engineering strategies or even developing new approaches.
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