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<p>Mn-doped ZnSe is systematically investigated for its tunable optoelectronic and energy storage properties using first-principles calculations. By employing HSE06 hybrid functional, structural, electronic, optical, and quantum capacitance characteristics are analyzed across Mn doping concentrations (x = 0–37.5%). Mn incorporation induces lattice distortion and introduces metallic like character via Mn-3<i>d</i> states near Fermi level, eliminating the 2.92&#xa0;eV bandgap of pure ZnSe. Optimal doping at x = 25% yields peak dielectric constant (15.5) and reflectivity (41.8%), suitable for conductive coatings, while higher doping (x = 37.5%) enhances quantum capacitance to 1,500 µF/cm<sup>2</sup> via Mn-3<i>d</i>/Se-4<i>p</i> hybridization. The Mn-doped structure exhibits highest <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\:{C}_{Q}\)</EquationSource> </InlineEquation> value of 464 µF/cm² at zero bias evidencing the relation between localized <i>d</i>-states and capacitance. A critical trade-off emerges: excessive doping (&gt; 25%) reduces optical absorption (<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(\:{\epsilon\:}_{2}\)</EquationSource> </InlineEquation>=5.82), and improves charge storage. The study establishes Zn<sub>1−x</sub>MnₓSe as a multifunctional material and potentially applicable for low-loss optical coatings, and high-capacity electrodes, by tunable carrier density and electronic polarization.</p>

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Enhanced quantum capacitance and metallic transition in Mn-doped ZnSe: a route to high-performance electrodes

  • 期刊论文

  • 发表日期：

    2026年7月2日

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  • Noor Khurshid,
  • Kashif Chaudhary,
  • Muhammad Imran,
  • Muhammad Tariq,
  • Zuhaib Haider,
  • M. Ashfaq Ahmad

摘要

Mn-doped ZnSe is systematically investigated for its tunable optoelectronic and energy storage properties using first-principles calculations. By employing HSE06 hybrid functional, structural, electronic, optical, and quantum capacitance characteristics are analyzed across Mn doping concentrations (x = 0–37.5%). Mn incorporation induces lattice distortion and introduces metallic like character via Mn-3d states near Fermi level, eliminating the 2.92 eV bandgap of pure ZnSe. Optimal doping at x = 25% yields peak dielectric constant (15.5) and reflectivity (41.8%), suitable for conductive coatings, while higher doping (x = 37.5%) enhances quantum capacitance to 1,500 µF/cm2 via Mn-3d/Se-4p hybridization. The Mn-doped structure exhibits highest \(\:{C}_{Q}\) value of 464 µF/cm² at zero bias evidencing the relation between localized d-states and capacitance. A critical trade-off emerges: excessive doping (> 25%) reduces optical absorption ( \(\:{\epsilon\:}_{2}\) =5.82), and improves charge storage. The study establishes Zn1−xMnₓSe as a multifunctional material and potentially applicable for low-loss optical coatings, and high-capacity electrodes, by tunable carrier density and electronic polarization.