Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Publication date: 4th September 2020
Hybrid organic-inorganic perovskites have emerged as the most promising hybrid material for low-cost solution-processable photovoltaics. In addition to the excellent optoelectronic and transport properties due to the inorganic metal halide network and high tolerance to electronic defects, hybrid perovskites have peculiar structural and dynamical properties associated to the hybrid organic/inorganic and covalent/ionic nature, making it a very versatile material for nanotechnology. In this talk, we discuss the ability of classical interatomic force-fields[1], to reproduce the main structural and dynamical properties of 3D and 2D hybrid perovskites, including mechanical properties, phonons, thermal properties[2]. Furthermore, it is discussed the physical origin and the technological potential of a selection of properties associated to ionic dynamics: the dielectric response and the macroscopic polarization[3]; the ultra-high and anisotropic mobility of ionic defects[4]; the interaction of defects with surfaces[5] or grain boundaries[6] and their relevance for hysteresis and memory effects.
A.M. acknowledges Italian MIUR for project PON04a2_00490 M2M Netergit and PRACE for awarding him access to Marconi KNL at CINECA, Italy, through projects DECONVOLVES (2018184466) and PROVING-IL (2019204911)
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