Role of Cations on the Electronic Transport and Optical Properties of Lead-Iodide Perovskites
Role of Cations on the Electronic Transport and Optical Properties of Lead-Iodide Perovskites
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DOI：
10.1021/acs.jpcc.6b01818
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发表时间：
2016-08-04
影响因子：
3.7
通讯作者：
Madjet, Mohamed El-Amine
中科院分区：
文献类型：
--
作者：
Berdiyorov, Golibjon R.;Kachmar, Ali;Madjet, Mohamed El-Amine
本文用密度泛函理论与非平衡绿色函数方法相结合，研究了有机物（甲基铵、甲基溴、MA）和无机阳离子（铯，Cs）对单晶碘化铅钙钛矿的电子输运和光学性质的影响。这两种色散相互作用（即，货车德瓦耳斯相互作用）和自旋轨道耦合，考虑在描述所考虑的系统的属性。尽管体系的晶格参数和电极化存在很大差异，但MAPbI（3）和CsPbI 3都表现出相似的电子输运性质。传输中的小差异源于静电势沿着电子输运方向的变化。当这两种样品处于相同的晶相时，它们也表现出相似的光学和介电性质。我们的有限温度第一性原理分子动力学模拟结合静态密度泛函理论计算也揭示了所考虑的系统类似的电子/光学特征。这些发现与最近的实验研究一致，其中报道了混合有机无机和全无机钙钛矿太阳能电池的类似光伏性能。
Using density functional theory in cgmbination with the non equilibrium Green's function formalism we study the role of organic (methyl ammonium,. MA) and inorganic (cesium, Cs) cations on the electronic transport and optical properties of single crystal lead-iodide perovskite. Both dispersive interactions (i.e., van der Waals interactions) and spin orbit coupling, are taken into account in describing the properties of the considered systems. Despite sizable difference in the lattice parameters and the electric polarization of the system, both MAPbI(3) and CsPbI3 show similar electronic transport properties. A small difference in the transmission originates from the variations of the electrostatic potential along the electronic transport direction. These two samples also exhibit similar optical and dielectric properties when they are in the same crystalline phase. Our finite temperature first -principles molecular dynamics simulations in combination with static density functional theory calculations also reveal similar electronic/optical features for the considered systems. These findings are in line with recent experimental studies where similar photovoltaic performance of hybrid organic inorganic and all-inorganic perovskite solar cells has been reported.