Defect and carrier characteristics of chalcogenide perovskite BaZrS ₃ under thermodynamic stability: a first-principles study for photovoltaic application

Qinmiao Chen; Yi Ni; Yufei Wang

doi:10.1039/d5ra07387a

January 1, 2026RSC AdvancesOpen Access

Defect and carrier characteristics of chalcogenide perovskite BaZrS ₃ under thermodynamic stability: a first-principles study for photovoltaic application

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Key Points

This research aims to investigate the defect evolution and associated characteristics of BaZrS3 under varying chemical potential.
First-principles calculations
Analysis of defect characteristics
Examination of chemical potential effects
Identified key defects and their behavior under stability
Insights on how chemical potential influences defect formation

Implication

First-principles study reveals defect evolution in BaZrS3, indicating paths for improved photovoltaic devices.

Abstract

Defect evolution characteristics following chemical potential change under stable BaZrS 3 are important for the controllable preparation of high-quality films or devices.

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Cite This Study

Chen et al. (2026) studied this question.

synapsesocial.com/papers/698434b4f1d9ada3c1fb3317 https://doi.org/10.1039/d5ra07387a

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Defect and carrier characteristics of chalcogenide perovskite BaZrS ₃ under thermodynamic stability: a first-principles study for photovoltaic application

Key Points

Implication

Abstract

Discussion

Cite This Study

Defect and carrier characteristics of chalcogenide perovskite BaZrS ₃ under thermodynamic stability: a first-principles study for photovoltaic application

Key Points

Implication

Abstract

Discussion

Cite This Study

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