Berlin 2024 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 22: Perovskite and Photovoltaics II (joint session HL/KFM)
KFM 22.11: Vortrag
Donnerstag, 21. März 2024, 12:15–12:30, EW 203
Extrinsic doping and compensating defects in the 2D hybrid perovskite PEA2PbI4 — Gabrielle Koknat1, Haipeng Lu2,3, Yi Yao1, Ji Hao2, Xixi Qin1, Chuanxiao Xiao2, Ruyi Song1, Florian Merz4, Markus Rampp5, •Sebastian Kokott6, Christian Carbogno6, Tianyang Li1, Glenn Teeter2, Matthias Scheffler6, Joseph J. Berry2, David B. Mitzi1, Jeffrey L. Blackburn2, Volker Blum1, and Matthew C. Beard2 — 1Duke University, Durham, NC, USA — 2NREL, Golden, CO, USA — 3Hong Kong University of Science and Technology, Hong Kong, China — 4Lenovo HPC Innovation Center, Stuttgart, Germany — 5MPCDF, Garching, Germany — 6NOMAD laboratory at FHI, Berlin, Germany
2D hybrid organic-inorganic perovskites are exciting materials for optoelectronic device applications due to their higher chemical and structural adjustability. Precise control over carrier concentrations necessitates the electronic doping of these materials through the incorporation of extrinsic dopants. Conversely, the undesirable presence of intrinsic defects can adversely affect electronic doping efficiencies. In this study, we investigate intrinsic point defects and extrinsic dopants (e.g., Bi, Sn [PRX Energy, 2, 023010 (2023)]) both in isolation and as combined defects in phenylethylammonium lead iodide (PEA2PbI4). Employing spin-orbit-coupled hybrid density functional theory (DFT) and supercell models scaling up to 3,383 atoms, we identify the anticipated positions of dopant-derived electronic levels within the bandgap. Complementary experimental findings reinforce hypotheses of compensation mechanisms and limiting factors derived from DFT.
Keywords: Hybrid organic-inorganic perovskites; Density functional theory; Hybrid Density Functionals