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<p>Highly transparent titanium dioxide (TiO<sub>2</sub>) thin films have been successfully synthesized by a simple spray pyrolysis technique (SPT). The effect of the precursor concentration on the structural, morphological, optical, and photoelectrocatalytic properties has been studied experimentally. Along with this, the structural, electronic, and optical properties of TiO<sub>2</sub> in anatase phase were simulated using first-principles density functional theory (DFT). X-ray diffraction (XRD) analysis confirmed that the films were polycrystalline in nature, with a tetragonal crystal structure in the anatase phase. The morphology of the film surface changed from nanogranular to nanorod-like morphology. The optical bandgap energy varied from 3.18eV to 3.25&#xa0;eV. The photoelectrochemical (PEC) study showed that both the short-circuit current (<i>I</i><sub>sc</sub>) and open-circuit voltage (<i>V</i><sub>oc</sub>) increased with increasing solution concentration and attained relatively maximum values (<i>I</i><sub>sc</sub> = 1.65&#xa0;mA, <i>V</i><sub>oc</sub> = 760&#xa0;mV) for the films deposited at 0.1&#xa0;M solution concentration. The results from the first-principles calculations based on DFT will be helpful for understanding the properties of anatase-phase TiO<sub>2</sub> as a promising material for use in the field of photoelectrocatalytic degradation processes. Photoelectrocatalytic degradation of 4-chlorophenol under ultraviolet (UV) light illumination was used to examine the photoelectrocatalytic behavior of large-surface-area (64&#xa0;cm<sup>2</sup>) TiO<sub>2</sub> electrodes.</p>

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First-Principles and Experimental Study on Structural, Electronic, and Optical Properties of TiO2 Thin Film for Photoelectrocatalytic Degradation of 4-Chlorophenol

  • 期刊论文

  • 发表日期：

    2026年3月19日

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  • V. S. Mohite,
  • S. B. Kulkarni,
  • M. R. Sapkal,
  • R. T. Sapkal

摘要

Highly transparent titanium dioxide (TiO2) thin films have been successfully synthesized by a simple spray pyrolysis technique (SPT). The effect of the precursor concentration on the structural, morphological, optical, and photoelectrocatalytic properties has been studied experimentally. Along with this, the structural, electronic, and optical properties of TiO2 in anatase phase were simulated using first-principles density functional theory (DFT). X-ray diffraction (XRD) analysis confirmed that the films were polycrystalline in nature, with a tetragonal crystal structure in the anatase phase. The morphology of the film surface changed from nanogranular to nanorod-like morphology. The optical bandgap energy varied from 3.18eV to 3.25 eV. The photoelectrochemical (PEC) study showed that both the short-circuit current (Isc) and open-circuit voltage (Voc) increased with increasing solution concentration and attained relatively maximum values (Isc = 1.65 mA, Voc = 760 mV) for the films deposited at 0.1 M solution concentration. The results from the first-principles calculations based on DFT will be helpful for understanding the properties of anatase-phase TiO2 as a promising material for use in the field of photoelectrocatalytic degradation processes. Photoelectrocatalytic degradation of 4-chlorophenol under ultraviolet (UV) light illumination was used to examine the photoelectrocatalytic behavior of large-surface-area (64 cm2) TiO2 electrodes.