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First-Principles Modeling of Bismuth Doping in the MAPbI 3 Perovskite

2018; American Chemical Society; Volume: 122; Issue: 25 Linguagem: Inglês

10.1021/acs.jpcc.8b01307

1932-7455

Edoardo Mosconi, Boualem Merabet, Daniele Meggiolaro, A. Zaoui, Filippo De Angelis,

Quantum Dots Synthesis And Properties

Heterovalent doping in lead halide perovskites was only marginally explored. Particular attention was focused on Bi3+ dopant, which was found to increase the α-phase stability for CsPbI3, leading to high efficiency of fully inorganic perovskite solar cells. It was recently demonstrated that the absorption onset red-shift of the Bi-doped perovskite is due to the increased number of defect states and a significant increase in the sub-band-gap density of states. Here we computationally simulated the electronic properties of the Bi-doped MAPbI3 (MA = CH3NH3+) perovskite to gain insight into the electronic structure modifications occurring upon heterovalent doping. Our results confirm the presence of deep trap states induced by the Bi dopant, with the Bi3+ acting as deep electron trap. The absorption onset red-shift observed upon Bi-doping of MAPbI3 is mainly related to transitions to the Bi defect states, while the perovskite band gap is essentially unaltered.