10.1016/j.nimb.2025.165917">
 

A study on the halide distribution, halide vacancies, and their diffusion in the δ-CsPb(I0.5Br0.5)3 mixed halide structure

Document Type

Article

Publication Date

11-1-2025

Abstract

Mixed halide perovskites are candidates for solar cell applications in space environments. The non-perovskite δ-structure is known to coexist with the perovskite γ-structure and the kinetic barriers for the γ to δ transition are quite small. So, it is important to study this structure. In this work, we performed density functional theory (DFT)-based calculations on δ-CsPbI3 and δ-CsPb(I0.5Br0.5)3. First, no thermodynamic tendency for segregation was observed in the δ-CsPb(I0.5Br0.5)3 structure. The presence of Br in the vicinity lowered the iodine threshold displacement energy. Iodine vacancies were more stable than the Br vacancies. A strong dependence of the halide vacancies on the metallic atom coordination was observed. Finally, the highest migration energy barriers for the halide vacancies were observed for the cases where the hops were occurring between sites with the highest Pb-coordination. The results of this study may help apprise future efforts for realizing radiation-resistant perovskites for space.

Comments

Plain-text title form: A study on the halide distribution, halide vacancies, and their diffusion in the δ-CsPb(I0.5Br0.5)3 mixed halide structure

This subscription-access article was published online in November 2025 as an article of Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. It will be part of volume 570 of that journal in January 2026.

Source Publication

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms (ISSN 0168-583X)

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