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이성훈
원자제어 저차원 전자계 연구단
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Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites

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Title
Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites
Author(s)
Lee J.-H.; Bristowe N.C.; Lee J.H.; Sung-Hoon Lee; Bristowe P.D.; Cheetham A.K.; Jang H.M.
Publication Date
2016-06
Journal
CHEMISTRY OF MATERIALS, v.28, no.12, pp.4259 - 4266
Publisher
AMER CHEMICAL SOC
Abstract
Hybrid perovskites are currently the fastest growing photovoltaic technology, having reached a solar cell efficiency of over 20%. One possible strategy to further improve the efficiency of perovskite solar cells is to tune the degree of octahedral tilting of the halide frame, since this in turn affects the optical band gap and carrier effective masses. It is commonly accepted that the ion sizes are the main control parameter influencing the degree of tilting in perovskites. Here we re-examine the origin of octahedral tilts in halide perovskites from systematic first-principles calculations. We find that while steric effects dominate the tilt magnitude in inorganic halides, hydrogen bonding between an organic A-cation and the halide frame plays a significant role in hybrids. For example, in the case of MAPbI3, our calculations suggest that, without the contribution from hydrogen bonding, the octahedra would not tilt at all. These results demonstrate that tuning the degree of hydrogen bonding can be used as an additional control parameter to optimize the photovoltaic properties of perovskites. © 2016 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/2898
ISSN
0897-4756
Appears in Collections:
Center for Artificial Low Dimensional Electronic Systems(원자제어 저차원 전자계 연구단) > Journal Papers (저널논문)
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