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원자제어 저차원 전자계 연구단
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Importance of Orbital Interactions in Determining Electronic Band Structures of Organo-Lead Iodide

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Title
Importance of Orbital Interactions in Determining Electronic Band Structures of Organo-Lead Iodide
Author(s)
Jongseob Kim; Seung-Cheol Lee; Sung-Hoon Lee; Ki-Ha Hong
Publication Date
2015-03
Journal
JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.9, pp.4627 - 4634
Publisher
AMER CHEMICAL SOC
Abstract
Organic.inorganic perovskites are promising materials for improving the efficiency of solar cells, but there are still uncovered issues on the understanding of their electronic band structures. Using first-principles calculations, we investigate the electronic band features of organo-lead iodide perovskites and present the efficient model to predict the band gap variation based on the orbital interaction scheme. The orbital interaction between Pb and I atoms can be controlled through the structural modification such as the change in lattice constant and the deviation of I atoms from cubic symmetry sites. The increase of the lattice constant and the positional distortion of I atoms from the cubic symmetry sites lead to the increase of the band gap. With our findings, puzzling band gap variation behaviors in previous experiments and simulations can be understood, and we suggest a pathway to precisely control their band gap. Our study can serve as the design rule for band gap engineering for various kinds of organic. inorganic hybrid perovskites.
URI
https://pr.ibs.re.kr/handle/8788114/1683
ISSN
1932-7447
Appears in Collections:
Center for Artificial Low Dimensional Electronic Systems(원자제어 저차원 전자계 연구단) > Journal Papers (저널논문)
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