Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 65: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions III (joint session O/CPP/DS/HL)

CPP 65.2: Vortrag

Mittwoch, 18. März 2020, 11:00–11:15, GER 38

Assessing ab-initio methodology to compute electronic properties of organic-inorganic metal halide perovskites — •Cecilia Vona, Dmitrii Nabok, and Claudia Draxl — Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany

Organic-inorganic metal halide perovskites (HaPs) are materials widely studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling, their theoretical investigation is still a challenge. Here we evaluate the methodology to compute their electronic structure. To this extent, we explore several approaches, within density-functional theory and many body perturbation theory, to compute the electronic structure of PbI2, which is the precursor of many HaPs. Spin-orbit coupling effects are taken into account, and the hybrid functionals PBE0 and HSE are at the center of the investigation. We first explore several methods to determine the mixing parameter α, which in PBE0 and HSE defines the amount of Hartree-Fock exchange mixed with the semi-local functional PBE. We then use the results obtained from HSE and PBE0 for different values of α as starting point of G0W0 calculations. All the calculations are performed with the full-potential all-electron computer package exciting, in which LAPW+lo bases are implemented. We observed that hybrid functionals with a proper α value are most suitable to compute the electronic structure of PbI2. Moreover, we show that the methodology is transferable to CsPbI3, and we expect the same behavior for the lead-iodine perovskites.

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