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A detailed first-principles study of structural and optoelectronic properties of K3Bi2I9 for PV applications
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DOI：10.1016/j.hazadv.2026.101436.png)
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Abstract
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• Lead-free perovskite candidate K3Bi2I9 is a non-toxic, environmentally friendly alternative to Pb-based perovskites for photovoltaic (PV) applications. • The material also shows promise for photodetectors, LEDs, and photocatalysis due to its favorable optoelectronic properties. • Its direct but wide bandgap may limit efficiency, highlighting the need for bandgap engineering or doping strategies.
Keywords:
DFT
K3Bi2I9
Structural
Electronic and optical properties
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