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Strain-engineered optoelectronic and photocatalytic properties of vacancy-free double perovskite Cs2KInI6 for hydrogen production: A first-principles study
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DOI:10.1016/j.inoche.2026.117299.png)
Abstract
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• Cs2KInI6 studied using DFT under 0%–6% tensile strain. • Lead-free double perovskite with potential low-toxicity and cost-effective advantages. • Bandgap decreases with strain ( ∼1.94→ 1.44 eV). • Strain improves visible-light absorption (red shift). • Band alignment suitable for water splitting (H2 production) and solar energy and CO2 reduction applications.
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