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Regensburg 2019 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 40: Perovskite and Hybrid Photovolatics I (joint session HL/CPP)

HL 40.7: Vortrag

Donnerstag, 4. April 2019, 11:15–11:30, H36

Calculating structural properties of halide perovskites: Influence of the computational approach — •Hubert Beck, Christian Gehrmann, and David A. Egger — Institute of Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany

Hybrid organic-inorganic halide perovskites (HaPs) have shown promising results in the development of new optoelectronic devices. Density functional theory (DFT) based first-principles calculations can address several of the open questions for these systems. For many of those calculations it is of vital importance to understand, which of the various microscopic effects in different DFT-related approximations play an important role. Here, we present an investigation of the importance of various theoretical aspects in the DFT calculations of the structural properties for the prototypical case of MAPbI3. The main focus is on a comparison of calculations varying the DFT functional, the account of dispersion forces as well as the inclusion of spin-orbit coupling. The relative effect for the calculations of structural properties of MAPbI3 is evaluated by comparing our computed unit-cell volumes and bulk moduli to results of experiments. Finally, we also present results on the impact of temperature-induced structural fluctuations on calculating the structural properties of MAPbI3.

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