Role of Dispersive Interactions in Determining Structural Properties of Organic-Inorganic Halide Perovskites: Insights from First-Principles Calculations

被引:206
|
作者
Egger, David A. [1 ]
Kronik, Leeor [1 ]
机构
[1] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel
来源
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2014年 / 5卷 / 15期
关键词
DENSITY-FUNCTIONAL THEORY; LEAD IODIDE PEROVSKITE; SOLAR-CELLS; HIGH-PERFORMANCE; EFFICIENT; ENERGY; CRYSTALS; EQUILIBRIUM; TRANSPORT; MECHANISM;
D O I
10.1021/jz5012934
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A microscopic picture of structure and bonding in organic-inorganic perovskites is imperative to understanding their remarkable semiconducting and photovoltaic properties. On the basis of a density functional theory treatment that includes both spin-orbit coupling and dispersive interactions, we provide detailed insight into the crystal binding of lead-halide perovskites and quantify the effect of different types of interactions on the structural properties. Our analysis reveals that cohesion in these materials is characterized by a variety of interactions that includes important contributions from both van der Waals interactions among the halide atoms and hydrogen bonding. We also assess the role of spin-orbit coupling and show that it causes slight changes in lead-halide bonding that do not significantly affect the lattice parameters. Our results establish that consideration of dispersive effects is essential for understanding the structure and bonding in organic-inorganic perovskites in general and for providing reliable theoretical predictions of structural parameters in particular.
引用
收藏
页码:2728 / 2733
页数:6
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