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<p>Tungsten trioxide (WO₃) is a chemically robust, visible light active semiconductor, but its conduction band minimum (CBM) lies below the H₂/H⁺ redox potential, which severely limits its capability for photocatalytic water splitting. In this work, we engineered the band gap and band edge positions of WO₃ by zirconium (Zr) doping and investigated them using a combined theoretical and experimental approach. Density functional theory (DFT) calculations using the HSE03 hybrid functional predict that 12.5% Zr-doping in WO<sub>3</sub> widens the band gap and shifts the CBM upward by 0.9&#xa0;eV relative to the H₂/H⁺ potential, thereby improving the thermodynamic feasibility for hydrogen evolution. ZrₓW<sub>1-x</sub>O₃ (x = 0.00–0.12) thin films synthesized via solgel spin coating exhibit a band gap increase from 2.84 to 3.40&#xa0;eV with systematic band-edge shifts. XRD analysis confirms monoclinic WO₃ with systematic peak shifts toward higher angles, indicating successful Zr incorporation, while SEM reveals reduced grain size and improved surface morphology leading to enhanced anodic photocurrent response. Keywords: WO₃; Zr doping; band edge alignment; DFT; sol-gel; photoelectrochemical water splitting; hydrogen evolution reaction (HER).</p>

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Band edge position engineering of WO₃ via Zr doping toward enhanced hydrogen evolution: a DFT and experimental study

  • 期刊论文

  • 发表日期：

    2026年4月27日

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  • Muhammad Sajjad,
  • H. A. Qayyum,
  • Tanvir Hussain,
  • Joun Ali Faraz,
  • Sana Zulfiqar

摘要

Tungsten trioxide (WO₃) is a chemically robust, visible light active semiconductor, but its conduction band minimum (CBM) lies below the H₂/H⁺ redox potential, which severely limits its capability for photocatalytic water splitting. In this work, we engineered the band gap and band edge positions of WO₃ by zirconium (Zr) doping and investigated them using a combined theoretical and experimental approach. Density functional theory (DFT) calculations using the HSE03 hybrid functional predict that 12.5% Zr-doping in WO3 widens the band gap and shifts the CBM upward by 0.9 eV relative to the H₂/H⁺ potential, thereby improving the thermodynamic feasibility for hydrogen evolution. ZrₓW1-xO₃ (x = 0.00–0.12) thin films synthesized via solgel spin coating exhibit a band gap increase from 2.84 to 3.40 eV with systematic band-edge shifts. XRD analysis confirms monoclinic WO₃ with systematic peak shifts toward higher angles, indicating successful Zr incorporation, while SEM reveals reduced grain size and improved surface morphology leading to enhanced anodic photocurrent response. Keywords: WO₃; Zr doping; band edge alignment; DFT; sol-gel; photoelectrochemical water splitting; hydrogen evolution reaction (HER).