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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 10: Focus Session: When theory meets experiment: Hybrid halide perovskites for applications beyond solar I (joint session HL/CPP)
CPP 10.5: Vortrag
Montag, 16. März 2020, 11:30–11:45, POT 251
First principles calculations for blue-emitting organic-inorganic halide perovskites — •Ivor Loncaric1, Luca Grisanti1, Jasminka Popovic1, and Aleksandra Djurisic2 — 1Rudjer Boskovic Institute, Zagreb, Croatia — 2The University of Hong Kong
Ruddlesden-Popper halide perovskite (RPP) materials are of significant interest for light-emitting devices since their emission wavelength can be controlled by tuning the number of inorganic layers n. However, RPP films typically contain phases with different n which hinders the achievement of pure blue emission from n=2 films. Furthermore, energy funneling phenomenon, which involves energy transfer from lower n (higher energy) to higher n (lower energy) domains resulting in a brighter, but red-shifted emission, represents the further difficulty in obtaining pure blue emission from n=2 RPP emitters. By performing DFT calculations at room temperature we obtained an improved understanding of the effect of spacer cation on RPP properties. The calculations can be compared to real experimental conditions and give an insight into the feasibility of the stabilization of n=2 perovskite phase.