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• PbTe 2 monolayer has E g = 1.75 eV and tunability to a photocatalyst for water splitting. • DFT with HSE06 functional are used to assess spin, strain, and acidity effects. • Gibbs free energy (ΔG) pathways show HER/OER be sensitive to strain. • Optimized +3% tensile strain yields overpotentials η HER = 0.70 V and η OER = 0.72 V at pH = 7.0. • Solar-to-Hydrogen (STH) efficiency can reach 20.40% at pH = 7.0.
Kumar et al. (Mon,) studied this question.
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