Exploring the Polaron Landscape in Germanium Halide Perovskites: CsGeCl3, CsGeBr3, and CsGeI3
Mehmet Baskurt, Julia Wiktor
TL;DR
This paper studies the electronic properties of CsGeX3 perovskites and finds that polaron stability decreases from Cl to I, which could help optimize these materials for nonlinear optical applications.
Contribution
The study provides new insights into polaron formation and self-trapped exciton binding in CsGeX3 perovskites using hybrid density functional theory.
Findings
Polaron stability decreases from Cl to I in CsGeX3 perovskites.
Single-electron polarons form favorably in CsGeCl3 and CsGeBr3, while single-hole polarons only form in CsGeCl3.
Double electron polarons are energetically favorable across the CsGeX3 series.
Abstract
The unique electronic properties of CsGeX 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 CsGeX 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 CsGeCl3 and CsGeBr3, whereas single-hole polarons can only be formed in CsGeCl3. Double electron polarons are energetically favorable across the series. In addition, CsGeCl3 and CsGeBr3 exhibit stable self-trapped exciton configurations. These findings constitute a basis for understanding polaronic effects on the electronic properties of CsGeX 3 perovskites and…
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Taxonomy
TopicsPerovskite Materials and Applications · Heusler alloys: electronic and magnetic properties · 2D Materials and Applications