Berlin 2024 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 13: Poster I

HL 13.35: Poster

Montag, 18. März 2024, 15:00–18:00, Poster E

Strain effects on the electronic structure of Cs-based metal halide perovskites — •Freerk Schütt¹, Ana M. Valencia^1,2, and Caterina Cocchi^1,2 — ¹Institut für Physik, Carl von Ossietzky Universität Oldenburg, Oldenburg — ²Humboldt-Universität zu Berlin und IRIS Adlershof, Berlin

Metal-halide perovskites (MHPs) are promising materials for photovoltaics, but fundamental studies on their structure-property relationships are still needed to exploit their full potential. Using density-functional theory, we analyze the effects of compressive and tensile strain between -3% and 3% in CsXI₃ with X = Sn, Pb, in order to provide fundamental insight into the influence of lattice deformation on the structural and electronic properties of these materials, particularly related to the modulation of the band gap. These underlying structural changes, notably the significant distortion of the characteristic octahedra, are larger with Sn than with Pb, likely due to the larger flexibility of Sn-based MHPs over their Pb-based counterparts. Our results provide useful insight for tuning electronic properties and improving stability through strain-engineering of MHPs.

Keywords: Metal-Halide Perovskite; Strain Engineering; DFT