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<p>The γ-phase of the silver iodide, γ-AgI, is a metastable polymorph of AgI that crystallizes into a zincblende structure, which exhibits n-type semiconducting behaviour and allows Ag<sup>+</sup> ionic transport by interstitials. On the other hand, γ-CuI is a p-type semiconductor, isostructural to γ-AgI, with transport governed by the formation of Cu<sup>+</sup> Frenkel-type defects. This prompted us to investigate the shift in electrical transport with the substitution of Ag by Cu in γ-AgI. Towards this objective, we report the computational study on the 1 × 1 × 1 unit cell of γ-Ag<sub>1–<i>x</i></sub>Cu<sub><i>x</i></sub>I (<i>x</i> = 0.00–1.00) using the density functional theory by employing the hybrid HSE06 functional within the full-potential linearized augmented plane wave (FP-LAPW) method. The optimized lattice parameters and bulk modulus were found to vary linearly with increasing Cu content, whereas the bandgap exhibits a nonlinear dependence on Cu concentration. The computed density of states and band structure further elucidate the electronic transitions induced by Cu substitution.</p>

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Electronic structure calculations on copper-substituted silver iodide using HSE06 hybrid functional

  • 期刊论文

  • 发表日期：

    2026年2月27日

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  • Sahab Uddin Mazumder,
  • Y Sundarayya

摘要

The γ-phase of the silver iodide, γ-AgI, is a metastable polymorph of AgI that crystallizes into a zincblende structure, which exhibits n-type semiconducting behaviour and allows Ag+ ionic transport by interstitials. On the other hand, γ-CuI is a p-type semiconductor, isostructural to γ-AgI, with transport governed by the formation of Cu+ Frenkel-type defects. This prompted us to investigate the shift in electrical transport with the substitution of Ag by Cu in γ-AgI. Towards this objective, we report the computational study on the 1 × 1 × 1 unit cell of γ-Ag1–xCuxI (x = 0.00–1.00) using the density functional theory by employing the hybrid HSE06 functional within the full-potential linearized augmented plane wave (FP-LAPW) method. The optimized lattice parameters and bulk modulus were found to vary linearly with increasing Cu content, whereas the bandgap exhibits a nonlinear dependence on Cu concentration. The computed density of states and band structure further elucidate the electronic transitions induced by Cu substitution.