Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 78: Hybrid and Perovskite Photovoltaics II
CPP 78.6: Vortrag
Freitag, 16. März 2018, 10:45–11:00, C 264
The Finite Temperature Structure of the MAPbI3 Perovskite: Comparing Exchange-Correlation Potentials, Force Fields and Model Hamiltonians — •Jonathan Lahnsteiner1, Georg Kresse1, Jurn Heinen2, and Menno Bokdam1 — 1University of Vienna, Faculty of Physics and Center of Computational Materials Science, Vienna Austria — 2Van ’t Hoff Institute for Molecular Sciences, University of Amsterdam
Determining the finite temperature structure of the hybrid perovskite MAPbI3 at high accuracy is a challenge for both experimental and theoretical methods. A very powerful computational method is ab-initio molecular dynamics. It comes with the necessity of choosing a density functional approximation which directly influences the atomic structure. The complexity of the system has lead to the development of more approximate methods, such as classical force fields and model hamiltonians. Here we compare the different computational methods by analysis of the MA molecular ordering patterns in one consistent manor. For those methods that also describe the PbI3 framework its symmetry is analyzed. Available experimental data in literature is discussed and compared to the outcomes of the different methods. The spread in these data is still too large to uniquely determine a method that ’best’ describes the perovskite. However, the comparison on equal footing between the computational methods does allow to evaluate the applicability of the different approximations.