Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV23)
DOI: https://doi.org/10.29363/nanoge.hopv.2023.045
Publication date: 30th March 2023
Stability of lead halide perovskites (formula ABX3) is very frigile due to a weak balance between the conditions to be satisfied for the B-X and A-B / A-X bonds that are allowed by the perovskite crystal structure. For all known organic perovskites, the A cation molecule is rotating in the BX3 frame on a picosecond scale. The molecular A cations interact with the BX3 frame only electrostaticly and via the weak hydrogen bonds. Thus, the ion vacancies and ion migration dominate in the mechanisms of the structural destablization.
In this presentation, the new A cations with very much different properties than the known A cations are theoretically proposed. These molecules contain the elements that share the electrons with the Pb corner and X anions of the inorganic frame. In the consequence, the proposed molecular A cations are immobile, and further stabilize the X anions, preventing anions migration. The calculated cohesive energy for the structures with the A cations attached to the PbX3 corner is around 1.5 eV lower than for the geometries with the same A cations positioned in the center of the inorganic octahedral box. As implications, the valence band structure shows the hybridization between the A cation states and PbX3 states. The nature of the chemical bonds is studied with the energy decomposition analysis (EDA). The optical spectra are computed with the ab initio many-body perturbation theory.
The calculations were supported by the National Science Centre of Poland, grant No. 2019/33/B/ST8/02105, and were performed using the PL-Grid supercomputing infrastructure.
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