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Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites

[Image: see text] The study of MAPbI(3) phase transitions based on temperature-dependent optical spectroscopy has recently gained a huge attention. Photoluminescence (PL) investigations of the tetragonal–orthorhombic transition suggest that tetragonal nanodomains are present below the transition tem...

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Autores principales: Di Vito, Alessia, Pecchia, Alessandro, Auf der Maur, Matthias, Campanari, Valerio, Martelli, Faustino, Di Carlo, Aldo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8667165/
https://www.ncbi.nlm.nih.gov/pubmed/34823362
http://dx.doi.org/10.1021/acs.jpclett.1c03378
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author Di Vito, Alessia
Pecchia, Alessandro
Auf der Maur, Matthias
Campanari, Valerio
Martelli, Faustino
Di Carlo, Aldo
author_facet Di Vito, Alessia
Pecchia, Alessandro
Auf der Maur, Matthias
Campanari, Valerio
Martelli, Faustino
Di Carlo, Aldo
author_sort Di Vito, Alessia
collection PubMed
description [Image: see text] The study of MAPbI(3) phase transitions based on temperature-dependent optical spectroscopy has recently gained a huge attention. Photoluminescence (PL) investigations of the tetragonal–orthorhombic transition suggest that tetragonal nanodomains are present below the transition temperature and signatures associated with tetragonal segregations are observed. We have studied the impact of phase nanosegregation across the orthorhombic–tetragonal phase transition of MAPbI(3) on the system’s properties employing a tight binding (TB) approach. The particle swarm optimization has been used to obtain a consistent set of TB parameters, where the target properties of the system have been derived by first-principles calculations. The theoretical results have been compared with the measured PL spectra for a temperature range going from 10 to 100 K. Our model effectively captures the carriers’ localization phenomenon induced by the presence of residual tetragonal nanodomains and demonstrates that the assumption of phase nanosegregation can explain the low-energy features in the PL spectra of MAPbI(3).
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spelling pubmed-86671652021-12-14 Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites Di Vito, Alessia Pecchia, Alessandro Auf der Maur, Matthias Campanari, Valerio Martelli, Faustino Di Carlo, Aldo J Phys Chem Lett [Image: see text] The study of MAPbI(3) phase transitions based on temperature-dependent optical spectroscopy has recently gained a huge attention. Photoluminescence (PL) investigations of the tetragonal–orthorhombic transition suggest that tetragonal nanodomains are present below the transition temperature and signatures associated with tetragonal segregations are observed. We have studied the impact of phase nanosegregation across the orthorhombic–tetragonal phase transition of MAPbI(3) on the system’s properties employing a tight binding (TB) approach. The particle swarm optimization has been used to obtain a consistent set of TB parameters, where the target properties of the system have been derived by first-principles calculations. The theoretical results have been compared with the measured PL spectra for a temperature range going from 10 to 100 K. Our model effectively captures the carriers’ localization phenomenon induced by the presence of residual tetragonal nanodomains and demonstrates that the assumption of phase nanosegregation can explain the low-energy features in the PL spectra of MAPbI(3). American Chemical Society 2021-11-26 2021-12-09 /pmc/articles/PMC8667165/ /pubmed/34823362 http://dx.doi.org/10.1021/acs.jpclett.1c03378 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Di Vito, Alessia
Pecchia, Alessandro
Auf der Maur, Matthias
Campanari, Valerio
Martelli, Faustino
Di Carlo, Aldo
Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites
title Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites
title_full Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites
title_fullStr Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites
title_full_unstemmed Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites
title_short Role of Phase Nanosegregation in the Photoluminescence Spectra of Halide Perovskites
title_sort role of phase nanosegregation in the photoluminescence spectra of halide perovskites
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8667165/
https://www.ncbi.nlm.nih.gov/pubmed/34823362
http://dx.doi.org/10.1021/acs.jpclett.1c03378
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