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<p>In this study, we present a comprehensive first-principles investigation of the structural, electronic, and optical properties of the perovskite CaWN<sub>3</sub>, with a focus on its potential applications in photovoltaics and photocatalysis. Thermodynamic stability is confirmed by a negative formation energy and a favorable position on the Ca–W–N ternary convex hull, indicating robustness against competing phases. Mechanical and dynamical stability are further validated by elastic constant calculations and phonon dispersion curves free of imaginary frequencies. The electronic structure, evaluated using both GGA-PBE and HSE06 functionals, reveals the semiconducting nature of CaWN<sub>3</sub>, with band gaps of 1.44&#xa0;eV and 2.04&#xa0;eV, respectively. Optical property analysis shows strong absorption and low reflectivity in the visible and ultraviolet regions, highlighting its efficient light-harvesting capability. Moreover, band edge alignment with respect to water redox potentials indicates that CaWN<sub>3</sub> possesses sufficient oxidation and reduction power to drive overall water splitting under acidic to near-neutral conditions (pH 0–6). These results identify CaWN<sub>3</sub> as a dynamically stable, visible-light-responsive nitride perovskite with strong potential for solar energy conversion and photocatalytic hydrogen production.</p>

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Unravelling the Photovoltaic and Photocatalytic Potential of CaWN3 through First-Principles Calculations

  • 期刊论文

  • 发表日期：

    2026年7月6日

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  • N. Bouzakraoui,
  • A. Samih,
  • Salma Naimi,
  • A. Et-Taleb,
  • I. Merzouk,
  • H. Zaari,
  • E. Salmani,
  • Z. Fadil,
  • Chaitany Jayprakash Raorane,
  • Seong-Cheol Kim,
  • Khaled H. Mahmoud

摘要

In this study, we present a comprehensive first-principles investigation of the structural, electronic, and optical properties of the perovskite CaWN3, with a focus on its potential applications in photovoltaics and photocatalysis. Thermodynamic stability is confirmed by a negative formation energy and a favorable position on the Ca–W–N ternary convex hull, indicating robustness against competing phases. Mechanical and dynamical stability are further validated by elastic constant calculations and phonon dispersion curves free of imaginary frequencies. The electronic structure, evaluated using both GGA-PBE and HSE06 functionals, reveals the semiconducting nature of CaWN3, with band gaps of 1.44 eV and 2.04 eV, respectively. Optical property analysis shows strong absorption and low reflectivity in the visible and ultraviolet regions, highlighting its efficient light-harvesting capability. Moreover, band edge alignment with respect to water redox potentials indicates that CaWN3 possesses sufficient oxidation and reduction power to drive overall water splitting under acidic to near-neutral conditions (pH 0–6). These results identify CaWN3 as a dynamically stable, visible-light-responsive nitride perovskite with strong potential for solar energy conversion and photocatalytic hydrogen production.