Thermodynamics of Sulfur Vacancy Formation in the Chalcogenide Perovskite BaZrS₃.

ABSTRACT: Chalcogenide perovskites such as BaZrS₃ hold potential as promising photovoltaic materials; however, their integration into solar energy devices is currently limited by the high-temperature processing requirements. To explore alternative low-temperature synthesis pathways, we performed an ab initio thermodynamic analysis, highlighting the critical role of sulfur vapor flux, mainly gaseous S₂ and S₈, in driving the synthesis. Our findings reveal that sulfur vapor precursors can provide a thermodynamic driving force 10-10² times stronger than that from traditional solid-state methods. Moreover, we find that sulfur gas composition significantly affects the concentration of sulfur vacancy defects in BaZrS₃. In particular, for low-temperatu

SUBMITTER: Li Z 

PROVIDER: S-EPMC12581149 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature