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HL: Fachverband Halbleiterphysik

HL 43: Perovskite and Hybrid Photovolatics II (joint session HL/CPP)

HL 43.6: Vortrag

Donnerstag, 4. April 2019, 16:30–16:45, H36

The missing long range order in point-dipole based hybrid perovskite models — •Menno Bokdam and Jonathan Lahnsteiner — University of Vienna, Faculty of Physics and Center for Computational Materials Sciences, Vienna, Austria

The crystal structure of hybrid perovskites forms an intricate electrostatic puzzle. Using density functional theory (DFT) calculations we study the ordering of A={MA, Cs} cations in the APbI₃ perovskite framework. We show that previously proposed model Hamiltonians do not capture the long range structural order observed in large scale ab-intio molecular dynamics calculations. We attempt to improve on these models by applying an Ewald summation to sum the dipole-dipole interaction and by introducing a distance dependent screening function, however with only limited success. We envision that well-trained force fields would be able, and are likely necessary, to fully describe the finite temperature behaviour of hybrid perovskites.