Abstract
The study of MAPbI3 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 MAPbI3 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 MAPbI3.
Highlights
The study of MAPbI3 phase transitions based on temperature-dependent optical spectroscopy has recently gained a huge attention
Different behaviors have been reported for the orthorhombic-to-tetragonal phase transition of single crystal and thin film perovskites
The presence of tetragonal phase far below 160 K and down to 10 K was demonstrated.[20,25−27] In the case of single crystals, scattering studies report that the phase transition occurs in a small temperature range.[28,29]
Summary
The study of MAPbI3 phase transitions based on temperature-dependent optical spectroscopy has recently gained a huge attention.
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