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Computational and experimental evaluation of bismuth modification in CsPbX3 (X = I− or Br−): Impact on structural and optical properties
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DOI：10.1016/j.solmat.2026.114597.png)
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Abstract
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• DFT-guided bismuth doping reveals phase competition and stability trends in CsPbI3 and CsPbBr3 perovskites. • Bi incorporation narrows the bandgap by ∼30% in iodides and ∼19% in bromides, confirmed experimentally and theoretically. • An optimal Bi doping level is identified for iodide perovskites, with optical gains varying non-linearly with concentration. • Bi favors Cs3Bi2X9 crystallization, competing with Cs4PbBr6 rather than the main phase in bromide systems. • Bi-modified perovskite thin films exhibit delayed black-phase degradation even under high ambient humidity conditions (>50%).
Keywords:
Halide perovskite
All-inorganic perovskite
Structural modification
Computational modeling
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