Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.060
Publication date: 6th July 2018
Solution-processed halide perovskites have demonstrated remarkable performances in optoelectronic devices and applications. Despite the extraordinary progress associated with perovskite materials, many questions about the fundamental photophysical processes taking place in these devices remain open. Here we report the results from an in-depth computational study of small polaron formation utilizing information from electronic structure, charge density, and reorganization energy calculations on isolated structures. Local lattice symmetry, electronic structure, and electron phonon coupling are interrelated in polaron formation in hybrid halide perovskites. To illustrate these aspects, first principles calculations are performed on CsPbI3, CsSnI3, CsPbBr3, MAPbI3, FAPbI3, MAPbBr3, FAPbBr3, MASnI3, and FASnBr3. This study will focus on how ionic exchange changes the geometry and polaron binding energy in the material. It is found that in all cases that hole polaron formation is associated with smaller binding energies and lattice contraction, while electron polaron formation exhibits larger polaron binding energies, lattice expansion, and Jahn Teller like distortions.
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