Electronic Structure and Stability of Lead-free Hybrid Halide Perovskites: A Density Functional Theory Study

被引：0

作者：

邬嘉义 ^{[1
]}

戚文 ^{[1
]}

罗哲 ^{[2
]}

刘科 ^{[1
]}

朱虹 ^{[1
,3
]}

机构：

[1] University of Michigan-Shanghai Jiao Tong University Joint Institute, Shanghai Jiao Tong University

[2] National Engineering Research Center of Light Alloys, Shanghai Jiao Tong University

[3] Materials Genome Initiative Center, Shanghai Jiao Tong University

来源：

Journal of Shanghai Jiaotong University(Science) | 2018年 / 23卷 / 01期

关键词：

hybrid halide perovskites; band gap; phase stability; density functional theory(DFT);

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The most commonly used and studied hybrid halide perovskite is ABX;, where A usually stands for CH;NH;, B for Pb, and X for I. A lead-free perovskite with high stability and ideal electronic band structure would be of essence, especially considering the toxicity of lead. In this work, we have considered 11 metal elements for the B site and three halide elements（Cl, Br, and I） including various combinations among the three halides for the X site. A total number of 99 hybrid perovskites are studied to understand how the crystal structure, band gap and stability can be tuned by the chemistry modification, i.e., the replacement of toxic element, Pb in the original MAPbX;, with non-toxic metal elements. We find that the favorable substitutes for Pb in MAPbI;are Ge and Sn.

引用

页码：202 / 208

页数：7

共 7 条

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