Prakriti Kayastha

Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3 x Se3–3 x

Chalcogenide perovskites have emerged as promising lead-free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable optoelectronic properties, and low thermal conductivity. Here, we combine molecular dynami...