Publication date: 15th November 2022
Current halide perovskite-based optoelectronic devices are affordable and efficient, with high photoconversion efficiencies especially in the case of solar cells. In the vast family of halide perovskite materials, only those containing methylammonium (MA), formamidinium (FA), and Cs cations result in 3D perovskites with charge transport properties suitable for high performance photovoltaics. Furthermore, perovskites with FA cation show the narrowest band bap, close to the ideal one marked by the Schockley-Queisser limit, as well as high stability against heat. For these reasons, FAPbI3 is a perovskite compound under intense research nowadays. It crystallizes in two phases, black (perovskite) and yellow (hexagonal and non-perovskite). At room temperature, the stable phase is the yellow phase (δ), of null interest in optoelectronics because of a large band gap of 2.43 eV. It turns out that black FAPbI3 is photoactive yet stable only beyond 165 ◦C. Based on density functional theory computations, we investigated the potential of PbO semiconductor substrates to stabilize the black phase of FAPbI3 perovskite and showed that, interestingly, it can be effectively stabilized over the yellow phase at room temperature when deposited on the polymorphic phase α-PbO, due to covalent bond formation and electrostatic potential at the interface.
This work was funded by the Ministry of Science and Innovation of Spain under the Project STABLE PID2019-107314RB-I00.
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