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<p>Oxynitride perovskites generally display limited photocatalytic efficiency under natural environmental conditions, primarily due to their poor absorption of visible light. This challenge is especially evident in SrTaNO<sub>2</sub>, where self-oxidation further compromises material stability. On the other hand, Sr<sub>2</sub>TaNO<sub>3</sub> demonstrates significant potential for facilitating photocatalytic water oxidation when exposed to visible light. In the present work, we employed density functional theory (DFT) calculations using the Wien2k framework to explore the electronic, optical, and mechanical features of Sr<sub>2</sub>TaNO<sub>3</sub> and SrTaNO<sub>2</sub>. Utilizing the TB-mBJ potential, we determined bandgap energies of 2.02&#xa0;eV for Sr<sub>2</sub>TaNO<sub>3</sub> and 2.24&#xa0;eV for SrTaNO<sub>2</sub>, which closely match available experimental data (1.97&#xa0;eV and 2.1&#xa0;eV, respectively). Both materials exhibit a direct bandgap nature, making them strong contenders for solar-driven water-splitting technologies. Analysis of optical parameters, including dielectric constants and absorption spectra, confirmed notable absorption in the visible spectrum. Furthermore, the mechanical robustness of these compounds was evaluated by calculating their Poisson’s ratio, shear modulus, and Young’s modulus. Overall, the improved electronic and optical characteristics highlight Sr<sub>2</sub>TaNO<sub>3</sub> and SrTaNO<sub>2</sub> as promising candidates for use in photocatalysis and photoelectrochemical devices, where efficient charge transport is essential.</p>

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Systematic Study of Mechanical and Optoelectronic Properties of Sr2TaNO3 and SrTaNO2 for Efficient Solar Water Splitting Using Ab-initio Calculations

  • 期刊论文

  • 发表日期：

    2025年6月26日

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  • Mamoona,
  • Muhammad Rashid,
  • Abdelaziz Gassoumi,
  • M. Waqas Mukhtar,
  • Sohail Mumtaz,
  • Fayyaz Hussain,
  • A. Laref

摘要

Oxynitride perovskites generally display limited photocatalytic efficiency under natural environmental conditions, primarily due to their poor absorption of visible light. This challenge is especially evident in SrTaNO2, where self-oxidation further compromises material stability. On the other hand, Sr2TaNO3 demonstrates significant potential for facilitating photocatalytic water oxidation when exposed to visible light. In the present work, we employed density functional theory (DFT) calculations using the Wien2k framework to explore the electronic, optical, and mechanical features of Sr2TaNO3 and SrTaNO2. Utilizing the TB-mBJ potential, we determined bandgap energies of 2.02 eV for Sr2TaNO3 and 2.24 eV for SrTaNO2, which closely match available experimental data (1.97 eV and 2.1 eV, respectively). Both materials exhibit a direct bandgap nature, making them strong contenders for solar-driven water-splitting technologies. Analysis of optical parameters, including dielectric constants and absorption spectra, confirmed notable absorption in the visible spectrum. Furthermore, the mechanical robustness of these compounds was evaluated by calculating their Poisson’s ratio, shear modulus, and Young’s modulus. Overall, the improved electronic and optical characteristics highlight Sr2TaNO3 and SrTaNO2 as promising candidates for use in photocatalysis and photoelectrochemical devices, where efficient charge transport is essential.