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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 27: Focus Session: When theory meets experiment: Hybrid halide perovskites for applications beyond solar II (joint session HL/CPP)
CPP 27.6: Vortrag
Montag, 16. März 2020, 16:45–17:00, POT 251
Finite temperature effects on the excited states in layered BiI3 — •Ivona Bravic and Bartomeu Monserrat — TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
Over the last decade layered BiI3 has been matter of investigation in the optoelectronics community as it exhibits a fundamental band gap similar to that of silicon but behaves like a direct band gap semiconductor. However, the excited state properties of this system remained poorly understood, which is mostly a consequence of the extremely flat band structure and the arising low robustness with respect to dynamical distortions, volume expansion and stacking faults. In order to determine its potential performance in an optoelectronic device at finite temperature, it proves invaluable to establish a fundamental understanding of its excited states and how the aforementioned properties effect those. In this study we reveal the effect of spin-orbit coupling, electron-phonon coupling, exciton-phonon coupling, stacking faults and volume expansion on the optical response and photoluminescence properties of this materials using DFT as well as GW-BSE, proving that it is crucial to account for all these effects to provide a comprehensive understanding of the optoelectronic performance of layered BiI3, and in general layered van-der Waals materials.