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In this study, a theoretical investigation of the electronic, structure and optical properties of monoclinic WO₃ is made using Density Functional Theory (DFT). The Full Potential (APW + lo) based code, WIEN2k is used along with Generalized Gradient Approximation (GGA) and Perdew-Burke-Ernzerhof (PBE) potential functional, which take proper account of exchange and correlation interactions, to analyze the electronic charge distribution in the unit cell of WO3, band structure, density of states, and optical properties of WO3. Crystal stability is checked through calculation of cohesive energy by using Quantum Espresso code, which uses plane wave basis sets and ultra soft pseudopotentials are used to calculate ground state energy. Our findings reveal occurrence of a DOS gap of about 2.0 eV just above the Fermi level in the DOS spectrum and direct band gap of about 2.0 eV occurs above the Fermi level at the symmetry point Γ (Gamma), which are in qualitative agreement with the reported optical band gap values of 2.6–3.0 eV. The optical properties such as optical conductivity, refractive index, absorption coefficient, extinction coefficient, dielectric function, and electron energy loss function, are also investigated, which provide valuable insight for the future application of WO3 in areas like smart windows, sensors, and energy storage devices. This investigation offers a comprehensive theoretical framework that will meaningfully contribute to the understanding and development of WO3-based technologies.

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Ab-Initio Investigation of Optical and Electronic-Structure Properties of Monoclinic Tungsten Trioxide (WO3): A DFT Approach

  • 会议论文

  • 发表日期：

    2025年

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  • Khushbu Dhaked,
  • Rimpy Shukla,
  • Krishna S. Sharma,
  • Ramphal Sharma

摘要

In this study, a theoretical investigation of the electronic, structure and optical properties of monoclinic WO₃ is made using Density Functional Theory (DFT). The Full Potential (APW + lo) based code, WIEN2k is used along with Generalized Gradient Approximation (GGA) and Perdew-Burke-Ernzerhof (PBE) potential functional, which take proper account of exchange and correlation interactions, to analyze the electronic charge distribution in the unit cell of WO3, band structure, density of states, and optical properties of WO3. Crystal stability is checked through calculation of cohesive energy by using Quantum Espresso code, which uses plane wave basis sets and ultra soft pseudopotentials are used to calculate ground state energy. Our findings reveal occurrence of a DOS gap of about 2.0 eV just above the Fermi level in the DOS spectrum and direct band gap of about 2.0 eV occurs above the Fermi level at the symmetry point Γ (Gamma), which are in qualitative agreement with the reported optical band gap values of 2.6–3.0 eV. The optical properties such as optical conductivity, refractive index, absorption coefficient, extinction coefficient, dielectric function, and electron energy loss function, are also investigated, which provide valuable insight for the future application of WO3 in areas like smart windows, sensors, and energy storage devices. This investigation offers a comprehensive theoretical framework that will meaningfully contribute to the understanding and development of WO3-based technologies.