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.
Di Vito, A., Pecchia, A., Auf Der Maur, M., Campanari, V., Martelli, F., Di Carlo, A. (2021). Role of phase nanosegregation in the photoluminescence spectra of halide perovskites. THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12(48), 11659-11665 [10.1021/acs.jpclett.1c03378].
Role of phase nanosegregation in the photoluminescence spectra of halide perovskites
Di Vito A.;Auf Der Maur M.;Di Carlo A.
2021-01-01
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.File | Dimensione | Formato | |
---|---|---|---|
2021_acs.jpclett.1c03378.pdf
accesso aperto
Tipologia:
Versione Editoriale (PDF)
Licenza:
Creative commons
Dimensione
4.58 MB
Formato
Adobe PDF
|
4.58 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.