Very recent photoluminescence studies, investigating the tetragonal-to-orthorhombic phase transition of MAPbI(3), demonstrated the presence of residual tetragonal phase far below the transition temperature, yielding spectral signatures from quantum confined tetragonal domains. We present a theoretical model of the coexistence of tetragonal and orthorhombic MAPbI(3), based on tight binding simulations. The tight binding parameters are derived by particle swarm optimization and the band-offset between the two crystals is obtained by first-principles calculations. The impact of the tetragonal domain dimension on the optical properties of MAPbI(3) is discussed.
Di Vito, A., Pecchia, A., Auf der Maur, M., Di Carlo, A. (2021). Tight binding simulations of tetragonal MAPbI3 domains within orthorhombic phase. In 2021 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD) (pp.3-4). 345 E 47TH ST, NEW YORK, NY 10017 USA : IEEE [10.1109/NUSOD52207.2021.9541453].
Tight binding simulations of tetragonal MAPbI3 domains within orthorhombic phase
Di Vito, A;Pecchia, A;Auf der Maur, M;Di Carlo, A
2021-01-01
Abstract
Very recent photoluminescence studies, investigating the tetragonal-to-orthorhombic phase transition of MAPbI(3), demonstrated the presence of residual tetragonal phase far below the transition temperature, yielding spectral signatures from quantum confined tetragonal domains. We present a theoretical model of the coexistence of tetragonal and orthorhombic MAPbI(3), based on tight binding simulations. The tight binding parameters are derived by particle swarm optimization and the band-offset between the two crystals is obtained by first-principles calculations. The impact of the tetragonal domain dimension on the optical properties of MAPbI(3) is discussed.File | Dimensione | Formato | |
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