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Theoretical Study on Rotational Controllability of Organic Cations in Organic–Inorganic Hybrid Perovskites: Hydrogen Bonds and Halogen Substitution
The Journal of Physical Chemistry C ( IF 3.7 ) Pub Date : 2017-11-17 00:00:00 , DOI: 10.1021/acs.jpcc.7b07721
Shohei Kanno 1 , Yutaka Imamura 1 , Masahiko Hada 1
Affiliation  

The organic cation dynamics in organic–inorganic hybrid perovskites strongly affect the power energy conversion and unique physical properties of these materials. To date, the first-principles rotational potential energy surface (PES) of formamidinium (FA) has not been reported. Thus, we examined the rotational energy barriers for FA in cubic-phase perovskites (FABX3 (B = Sn/Pb; X = Cl/Br/I)) by density functional theory and compared these with those of methylammonium. The calculated rotational PES of FAPbI3 indicates that FA rotates around the N–N bond axis (φ) with a low energy barrier, whereas the energy barrier for FA rotation around the axis penetrating the C atom and the center of gravity of FA (θ) is high. Moreover, the φ and θ rotational barriers of FA increase with halogen substitution. Thus, we reveal important design rules for controlling the rotational barrier and orientation by forming hydrogen bonds and halogen substitution.

中文翻译:

有机-无机杂化钙钛矿中有机阳离子旋转可控性的理论研究:氢键和卤素取代

有机-无机杂化钙钛矿中的有机阳离子动力学极大地影响了这些材料的能量转换和独特的物理性能。迄今为止,尚未报道甲ami(FA)的第一性原理旋转势能面(PES)。因此,我们通过密度泛函理论研究了立方相钙钛矿中FA的旋转能垒(FABX 3(B = Sn / Pb; X = Cl / Br / I)),并将其与甲基铵进行了比较。计算得出的FAPbI 3的旋转PES表明FA绕N-N键轴(φ)旋转时具有较低的能垒,而FA绕穿透C原子和FA重心(θ)的轴旋转的能垒较高。此外,FA的φ和θ旋转势垒随着卤素取代而增加。因此,我们揭示了通过形成氢键和卤素取代来控制旋转势垒和方向的重要设计规则。
更新日期:2017-11-20
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