Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study. - Publication - Bridge of Knowledge

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Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.

Abstract

An experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement with the experimental value of about 1.6 eV. The simulations of the absorption spectrum for three representative structures with lowest energy reproduced the absorption shoulders observed in the experimental spectra. These shoulders are assigned to excitations having similar orbital characters and involving transitions between hybridized 6s(Pb)/5p(I) orbitals and 6p(Pb) orbitals. The geometries of the three structures were analyzed and the effects of the inorganic frame and the CH3NH3+ cations on the absorption properties were estimated. It was found that both changes in the inorganic frame and the CH3NH3+ cations orientations impact the absorption spectra, by modifying the transitions energies and intensities. This highlights the role of CH3NH3+ cation in influencing the absorption properties of CH3NH3PbI3 and demonstrates that CH3NH3+ cation is one of the key elements explaining the broad and nearly constant absorption spectrum in the visible range.

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Category:
Articles
Type:
artykuły w czasopismach
Published in:
CHEMPHYSCHEM no. 20, pages 3228 - 3237,
ISSN: 1439-4235
Language:
English
Publication year:
2019
Bibliographic description:
Miłosz A., Damian G., Szmytkowski J., Yulia G., Guthmuller J.: Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.// CHEMPHYSCHEM -Vol. 20,iss. 23 (2019), s.3228-3237
DOI:
Digital Object Identifier (open in new tab) 10.1002/cphc.201900824
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