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<p>This study presents the density functional theory (DFT) study (Cam‐B3LYP/LanL08) of isolated clusters of InSrX<sub>3</sub> (X = F, Cl, Br, I) as molecular models of the local coordination environment of perovskite materials. The cluster geometries are derived from the parent cubic perovskite structure (Pm-3m) to ensure a realistic representation of the local bonding environment. The HOMO–LUMO energy gap decreases regularly between 0.90 (I) and 1.80&#xa0;eV (F). The softness and nucleophilicity increase with the increase in the mass of the halides and follow the trend of increasing polarizability from 78 to 180 a.u. for heavier halides. Time-dependent DFT (TD-DFT) calculations show a red shift of the vertical excitations from 473 (F) to 1181&#xa0;nm (I). These clusters do not closely mimic the solid-state band structures, but do give an insight into local electronic trends and the charge transfer capacity as a function of halide substitution, important for understanding structure–property relationships in perovskite-like materials. The results suggest that InSrI<sub>3</sub> may be a promising candidate for further investigation, though a comprehensive assessment of bulk photovoltaic properties requires additional periodic DFT and experimental studies.</p>

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Exploring halide substitution effects in InSrX3 (X = F, Cl, Br, I) clusters: a DFT study of structural, electronic, and optical properties

  • 期刊论文

  • 发表日期：

    2026年7月4日

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  • Pooja Sharma

摘要

This study presents the density functional theory (DFT) study (Cam‐B3LYP/LanL08) of isolated clusters of InSrX3 (X = F, Cl, Br, I) as molecular models of the local coordination environment of perovskite materials. The cluster geometries are derived from the parent cubic perovskite structure (Pm-3m) to ensure a realistic representation of the local bonding environment. The HOMO–LUMO energy gap decreases regularly between 0.90 (I) and 1.80 eV (F). The softness and nucleophilicity increase with the increase in the mass of the halides and follow the trend of increasing polarizability from 78 to 180 a.u. for heavier halides. Time-dependent DFT (TD-DFT) calculations show a red shift of the vertical excitations from 473 (F) to 1181 nm (I). These clusters do not closely mimic the solid-state band structures, but do give an insight into local electronic trends and the charge transfer capacity as a function of halide substitution, important for understanding structure–property relationships in perovskite-like materials. The results suggest that InSrI3 may be a promising candidate for further investigation, though a comprehensive assessment of bulk photovoltaic properties requires additional periodic DFT and experimental studies.