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

The most commonly used and studied hybrid halide perovskite is ABX 3 , where A usually stands for CH 3 NH 3 , 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...

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Bibliographic Details
Published in:Shanghai jiao tong da xue xue bao 2018-02, Vol.23 (1), p.202-208
Main Authors: Wu, Jiayi, Qi, Wen, Luo, Zhe, Liu, Ke, Zhu, Hong
Format: Article
Language:English
Subjects:
Architecture
Computer Science
Crystal structure
Density functional theory
Electrical Engineering
Electronic structure
Engineering
Germanium
Halides
Lead
Lead free
Life Sciences
Materials Science
Metals
Perovskites
Structural stability
Tin
Toxicity
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Summary:The most commonly used and studied hybrid halide perovskite is ABX 3 , where A usually stands for CH 3 NH 3 , 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 MAPb X 3 , with non-toxic metal elements. We find that the favorable substitutes for Pb in MAPbI 3 are Ge and Sn.
ISSN:1007-1172
1995-8188
DOI:10.1007/s12204-018-1926-9