材料科学
甲脒
钙钛矿(结构)
氢键
卤键
钙钛矿太阳能电池
卤素
相(物质)
掺杂剂
位阻效应
结晶学
兴奋剂
立体化学
分子
有机化学
烷基
光电子学
化学
作者
Aleksandra Oranskaia,Udo Schwingenschlögl
标识
DOI:10.1002/aenm.201901411
摘要
Abstract Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX 3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of π‐anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X‐migrations but also the undesirable α–δ phase transition of FAPbI 3 . In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.
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