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Lead-free NaSiI3 halide perovskite: Linking photovoltaic performance and photocatalytic activity through first-principles and SCAPS-1D modeling
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DOI：10.1016/j.mtchem.2026.103917.png)
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Abstract
En 中文
• Lead-free perovskite NaSiI3 is thermodynamically and mechanically stable. • Direct 1.56 eV gap with strong visible-light absorption. • Band alignment enables 17.14% solar-to-hydrogen efficiency. • Simulated solar cell achieves 26.59% power conversion efficiency. • Promising candidate for both solar cells and hydrogen production.
Keywords:
HSE
Lead-free halide perovskite
Photovoltaic
Photocatalytic
SCAPS-1D
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