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<p>This study investigated the effect of Zr doping on the electronic, thermoelectric, structural, morphological, and optical properties of BaTiO<sub>3</sub> using a combined density functional theory calculations and experimental techniques. X-ray diffraction analysis confirmed a cubic structure. Surface morphology depicted irregular spherical grains that became more uniform with doping. Electronic studies confirmed the indirect nature of the band gap with a calculated value of 2.65&#xa0;eV for pure composition, which experienced a decrease with Zr concentration. Zr doping introduced additional energy states and shifted the conduction band to lower energy regions, which reduced the band gap and influenced the density of states. The 12.5% Zr-doped BaTiO<sub>3</sub> sample exhibited the highest electrical conductivity, lowest thermal conductivity, and maximum power factor and <i>ZT</i>, all of which increased with temperature, highlighting its superior thermoelectric performance. The thermoelectric properties were theoretically analyzed using BoltzTraP. Optical results demonstrated an increased refractive index, absorption, and optical conductivity, which enhanced charge transport and light absorption. These findings indicated that Zr-doped compositions have significant potential for optoelectronic and photovoltaic applications due to their tunable electronic structure and improved carrier mobility.</p>

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Comprehensive analysis of Zr-doping induced modifications in BaTiO3: structural stability, charge transport, and energy conversion potential

  • 期刊论文

  • 发表日期：

    2026年5月29日

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  • Abdulrahman I. Alharthi,
  • Pervaiz Ahmad,
  • Awais Khalid,
  • Maria Khalil,
  • Mshari A. Alotaibi,
  • Murtaza Saleem

摘要

This study investigated the effect of Zr doping on the electronic, thermoelectric, structural, morphological, and optical properties of BaTiO3 using a combined density functional theory calculations and experimental techniques. X-ray diffraction analysis confirmed a cubic structure. Surface morphology depicted irregular spherical grains that became more uniform with doping. Electronic studies confirmed the indirect nature of the band gap with a calculated value of 2.65 eV for pure composition, which experienced a decrease with Zr concentration. Zr doping introduced additional energy states and shifted the conduction band to lower energy regions, which reduced the band gap and influenced the density of states. The 12.5% Zr-doped BaTiO3 sample exhibited the highest electrical conductivity, lowest thermal conductivity, and maximum power factor and ZT, all of which increased with temperature, highlighting its superior thermoelectric performance. The thermoelectric properties were theoretically analyzed using BoltzTraP. Optical results demonstrated an increased refractive index, absorption, and optical conductivity, which enhanced charge transport and light absorption. These findings indicated that Zr-doped compositions have significant potential for optoelectronic and photovoltaic applications due to their tunable electronic structure and improved carrier mobility.