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In this paper, the structural, electronic and optical properties of zinc blende GaN have been investigated with the aim to explore the possibility of potential electronic and optoelectronic applications. Full potential linearized augmented plane wave formalism within density functional theory (DFT) framework as realized in the Wien2k package has been used. For the exchange–correlation potential, two Generalized Gradient Approximation (GGA) functionals, viz. Wu and Cohen (GGA-WC) and Perdew–Burke–Ernzerhof for solids (PBEsol) are employed. The bandgap obtained by PBEsol and Wu–Cohen functionals is 1.65 eV and 1.71 eV, respectively. To achieve better accuracy in comparison to the experiment, we use TB-mBJ functional which results in a bandgap of 2.97 eV. The present work also provides a detailed review and comparison of experimental and theoretical works on zinc blende GaN. Additionally, the present work also provides a basis for the design and application of less explored zinc blende GaN optoelectronic devices which have several potential applications.

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First-Principles Study of the Structural, Optical and Electronic Properties of Zinc Blende GaN Through PBEsol and TB-mBJ Functionals

  • 会议论文

  • 发表日期：

    2025年

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  • Apurva,
  • Amit Kumar Singh,
  • Chusen Duari

摘要

In this paper, the structural, electronic and optical properties of zinc blende GaN have been investigated with the aim to explore the possibility of potential electronic and optoelectronic applications. Full potential linearized augmented plane wave formalism within density functional theory (DFT) framework as realized in the Wien2k package has been used. For the exchange–correlation potential, two Generalized Gradient Approximation (GGA) functionals, viz. Wu and Cohen (GGA-WC) and Perdew–Burke–Ernzerhof for solids (PBEsol) are employed. The bandgap obtained by PBEsol and Wu–Cohen functionals is 1.65 eV and 1.71 eV, respectively. To achieve better accuracy in comparison to the experiment, we use TB-mBJ functional which results in a bandgap of 2.97 eV. The present work also provides a detailed review and comparison of experimental and theoretical works on zinc blende GaN. Additionally, the present work also provides a basis for the design and application of less explored zinc blende GaN optoelectronic devices which have several potential applications.