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Berlin 2024 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 4: Perovskite and Photovoltaics I (joint session HL/KFM)

HL 4.10: Talk

Monday, March 18, 2024, 12:15–12:30, EW 203

Exploring Mixed-Metal Chalcohalides M(II)2M(III)Ch2X3 Compounds for Photovoltaic Applications — •Pascal Henkel1, Jingrui Li2, and Patrick Rinke11Department of Applied Physics, Aalto University, P.O.Box 11100, FI-00076 AALTO, Finland — 2School of Electronic Science and Engineering, Xi’an Jiaotong University, Xi’an 710049, China

New photovoltaic materials are needed to increase power conversion efficiencies (PCEs), reduce costs, and improve device longevity to facilitate the renewable energy transformation. In this context, perovskite-inspired quaternary mixed-metal chalcohalides M(II)2M(III)Ch2X3 have emerged as an interesting materials class, that has the potential to overcome the stability and toxicity problems of the currently favoured halid perovskites [1], and still deliver high PCEs [2].

In this study, we apply density functional theory to identify new M(II)2M(III)Ch2X3 compounds. We considered a total of 54 materials each in three different space groups (Cmcm, Cmc21 and P21/c) for which we computed the energetic stability and the band gaps with the HSE06 hybrid functional. We identified a total of 22 M(II)2M(III)Ch2X3 materials, which fulfill our stability requirements and have a direct band gap in the range 0.7 eV to 2 eV. Out of the 22, 8 lead-free and 9 lead-containing materials are new [3]. Overall for all 54 compounds, P21/c is the thermodynamically preferred phase, whereas direct band gaps occur predominantly for Cmcm and Cmc21.

[1] Z. Anorg. Allg. Chem. 468, 91-98 (1980). [2] Mater. Horiz. 8, 2709 (2021), [3] Chem. Mater. 35, 7761-7769 (2023).

Keywords: material exploration; perovskite-inspired materials; mixed-metal chalcohalides M(II)2M(III)Ch2X3; density functional theory

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