DOI: https://doi.org/10.29363/nanoge.emlem.2024.025
Publication date: 13th July 2024
Polymorphism in solids refers to the presence of local atomic disorder not discernible in standard diffraction experiments. Although polymorphism is crucial for understanding the electronic structure of halide perovskites, it is frequently overlooked when interpreting their intriguing properties. In this talk, I will present a recently developed ab initio methodology [1,2] for the calculation of transport and optoelectronic properties of perovskites, allowing for the efficient treatment of anharmonic lattice dynamics, electron-phonon coupling, and polymorphism. I will make a connection between theoretical findings and experimental results [3,4,5], beginning with pair distribution functions and expanding to temperature-dependent band gaps, phonons, effective masses, and mobilities. I will also discuss the role of molecular orientation and size in the degree of polymorphism in hybrid compounds, and make contact with the concepts of the lone pair formation and polarons. Our work opens the way for addressing pending questions on perovskites’ technological applications.
This research was also funded by the European Union (project ULTRA-2DPK / HORIZON-MSCA-2022-PF-01 / Grant Agreement No. 101106654). Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or the European Commission. Neither the European Union nor the granting authority can be held responsible for them. J.E. acknowledges financial support from the Institut Universitaire de France. We also acknowledge the EuroHPC Joint Undertaking for awarding this project access to the EuroHPC supercomputer LUMI, hosted by CSC (Finland) and the LUMI consortium through a EuroHPC Extreme Scale Access call.
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