SKM 2021 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 19: Poster Session IV
HL 19.14: Poster
Thursday, September 30, 2021, 13:30–16:30, P
Carrier effective masses in 2D halide perovskites from a first-principles approach — •Xiangzhou Zhu1, Mateusz Dyksik2,3, Jonas D. Ziegler5, Matan Menahem4, Jonas Zipfel5, Barbara Meisinger5, Michal Baranowski3, Omer Yaffe4, Alexey Chernikov5,6, Paulina Plochocka2,3, and David A. Egger1 — 1Technical University of Munich, Germany — 2LNCMI CNRS, France — 3Wroclaw University of Science and Technology, Poland — 4Weizmann Institute of Science, Israel — 5University of Regensburg, Germany — 6Dresden University of Technology, Germany
Two-dimensional halide perovskites (2D HaPs) are attracting significant attention as promising optoelectronic materials. Effective masses of charge carriers are crucial parameters for device performance and exciton behavior. Here, we report first-principles calculations based on density functional theory (DFT) to investigate magnitudes, microscopic origins and consequences of carrier effective masses in 2D HaPs. We demonstrate that distortions due to organic spacers as well as orbital hybridization effects due to metal cations lead to a wide tunability of effectives mass in 2D HaPs[1]. Furthermore, it is shown that the knowledge of the DFT-computed electron and hole masses is key to capture efficient exciton diffusion, as measured by spatially-resolved optical spectroscopy[2].
[1] Dyksik, M, et al. ACS Energy Lett. 5, 3609 (2020)
[2] Ziegler, J. D., et al. Nano Lett. 20, 6674 (2020)