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<p>This study employs first-principles density functional theory (DFT) calculations using the WIEN2k framework to investigate the optoelectronic and thermoelectric properties of Tb-doped SiC at substitutional doping concentrations of 3%, 6%, and 9%. The electronic structure analysis reveals that Tb incorporation gradually reduces the band gap from 2.292&#xa0;eV for pristine SiC to 0.887&#xa0;eV at 9% doping. At this doping level, the material undergoes a transition from an indirect to a direct band gap, which enhances its suitability for optoelectronic applications. Formation energy calculations confirm the thermodynamic stability of all doped configurations. Tb doping also leads to a significant improvement in optical properties, including a notable increase in the static dielectric function (from 5.71 to 10.44), absorption coefficient, and refractive index in the visible region, indicating potential for phosphor-converted LED applications. The thermoelectric properties were examined over a temperature range of 50–800&#xa0;K and exhibit strong temperature dependence. Among the investigated systems, 2&#xa0;Tb-SiC shows the highest thermoelectric figure of merit, reaching ZT = 2.14 × 10⁻³ at 150&#xa0;K, due to a favorable balance between the Seebeck coefficient and electrical conductivity. Overall, the computational results indicate that controlled Tb doping effectively tunes the electronic and optical properties of SiC. The enhanced visible-light absorption and tunable band gap suggest potential for phosphor-converted LED applications, while the calculated electronic transport coefficients provide insights into carrier-mediated thermal transport, though experimental validation and comprehensive thermal transport calculations are needed to fully assess practical device performance.</p>

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Optoelectronic and thermoelectric properties of terbium-doped silicon carbide (Tb-SiC): a first-principles study for engineering new PC-LEDs

  • 期刊论文

  • 发表日期：

    2026年3月7日

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  • Asiya Zaman Khan,
  • Shahid Ali,
  • Habib Arshad,
  • Salman Ahmad,
  • Faisal Alresheedi,
  • Muhammad Asif Hasham

摘要

This study employs first-principles density functional theory (DFT) calculations using the WIEN2k framework to investigate the optoelectronic and thermoelectric properties of Tb-doped SiC at substitutional doping concentrations of 3%, 6%, and 9%. The electronic structure analysis reveals that Tb incorporation gradually reduces the band gap from 2.292 eV for pristine SiC to 0.887 eV at 9% doping. At this doping level, the material undergoes a transition from an indirect to a direct band gap, which enhances its suitability for optoelectronic applications. Formation energy calculations confirm the thermodynamic stability of all doped configurations. Tb doping also leads to a significant improvement in optical properties, including a notable increase in the static dielectric function (from 5.71 to 10.44), absorption coefficient, and refractive index in the visible region, indicating potential for phosphor-converted LED applications. The thermoelectric properties were examined over a temperature range of 50–800 K and exhibit strong temperature dependence. Among the investigated systems, 2 Tb-SiC shows the highest thermoelectric figure of merit, reaching ZT = 2.14 × 10⁻³ at 150 K, due to a favorable balance between the Seebeck coefficient and electrical conductivity. Overall, the computational results indicate that controlled Tb doping effectively tunes the electronic and optical properties of SiC. The enhanced visible-light absorption and tunable band gap suggest potential for phosphor-converted LED applications, while the calculated electronic transport coefficients provide insights into carrier-mediated thermal transport, though experimental validation and comprehensive thermal transport calculations are needed to fully assess practical device performance.