Exploring the Polaron Landscape in Germanium Halide Perovskites: CsGeCl 3 , CsGeBr 3 , and CsGeI 3
Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide The unique electronic properties of CsGe X 3 perovskites ( X = Cl, Br, I) make them promising candidates for nonlinear optical applications. Understanding charge localization is needed to fully understand their physical and electronic behavior. Here, we perform a theoretical investigation of electron and hole polaron formation, and self-trapped exciton binding in CsGe X 3 using hybrid density functional theory. We find that polaron stability decreases from Cl to I. In particular, single-electron polarons form highly favorably in CsGeCl 3 and CsGeBr 3, whereas single-hole polarons can only be formed in CsGeCl 3 . Double electron polarons are energetically favorable across the series. In addition, CsGeCl 3 and CsGeBr 3 exhibit stable self-trapped exciton configurations. These findings constitute a basis for understanding polaronic effects on the electronic properties of CsGe X 3 perovskites and open up access to their optimization in nonlinear optical applications.
Authors: Mehmet Baskurt, Julia Wiktor
Institution: Chalmers University of Technology
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
OpenAlex ID: W7117327309