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Chalcogenide perovskite semiconductors, with their excellent optical absorption, chemical stability, and lack of toxicity, have emerged as a promising alternative to traditional halide perovskites. Through first-principles density functional theory, we show that despite the large lattice mismatch between the prototypical BaZrS3 and BaZrO3 chalcogenide perovskites, BaZr(S1−xOx)3 can form low-energy ordered lattices that significantly reduce strain. The bandgap dependence of the resulting ordered compound on x is found to exhibit double Vegard's law behavior, having two distinct linear regions, associated with an underlying distorted or undistorted perovskite structures.more » « lessFree, publicly-accessible full text available June 9, 2026
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Ghoshal, Debjit; Shang, Hanzhi; Sun, Xin; Wen, Xixing; Chen, Dongxue; Wang, Tianmeng; Lu, Zonghuan; Gupta, Tushar; Efstathiadis, Harry; West, Damien; et al (, ACS Applied Materials & Interfaces)
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