Regensburg 2025 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 20: Poster I

HL 20.25: Poster

Dienstag, 18. März 2025, 10:00–12:30, P3

Exploring the Polaron Landscape in Lead-Free Germanium Halide Perovskites: CsGeCl3, CsGeBr3, and CsGeI3 — •Mehmet Baskurt and Julia Wiktor — Chalmers University of Technology

The unique electronic properties of CsGeX3 (X = Cl, Br, I) perovskites make them promising candidates for nonlinear optical applications. The nature of charge localization must be understood to explain their physical and electronic behaviors. Here, we carry out a theoretical investigation on electron and hole polaron formation in CsGeX3. We carry out density functional theory calculations in the hybrid function level. Our results show that there is a trend in the polaron formation energies, CsGeCl3 > CsGeBr3 > CsGeI3. In particular, single electron polarons form highly favorably in all three materials, whereas single hole polarons can only be formed in CsGeCl3. Moreover, double electron polarons form energetically favorably across the series. These findings constitute a basis for understanding polaronic effects on the electronic properties of CsGeX3 perovskites and open up access to their optimization in nonlinear optical applications.

Keywords: Density Functional Theory; Lead-Free Perovskites; Polarons