An Examination of the Electronic, Optical, and Thermodynamic Properties of Β-Gan

Abstract

The current work involves the systematic examination of the features of Gallium Nitride (GaN) including the electronic, optical, structural, and thermodynamic features, depending on first principles calculation. This is according to approximations, (LDA), (GGA), and (m-GGA). The bandgap energies of Gallium nitride are (1.85 eV, 1.93 eV, and 2.179 eV), respectively. Furthermore, our study also reveals that GaN has a direct bandgap and is highly stable. Finally, our results indicate that the m-GGA method accurately predicts the bandgap energy of GaN. The m-GGA method outperforms both LDA and GGA methods in accuracy to predict the bandgap energy of GaN, as evidenced by its closest approximation to the experimental value. To determine the orbital nature of the Gallium and Nitrogen atoms, the state density and state partial density of Gallium nitride were simulated. The absorption coefficient of Gallium nitride is computed and analyzed in depth for the optical transitions. The absorption coefficient of Gallium nitride is affected by various factors, including the material's band structure, temperature, doping level, and the energy of the incident photons. In addition to that, the thermodynamic properties that can be calculated like enthalpy, entropy, heat capacity, free energy, and Debye temperature enable us to understand the thermal behavior of the compound better. The heat capacity of α-GaN is detected to be (39.9, 25.5, and 32.4) Jmole-1K-1, and a Debye temperature of 807 K, 1134 K, and 866 K for LDA, GGA, and m-GGA, respectively. This research will offer a detailed interpretation of β-GaN, covering all its basic properties and possible applications in electronic devices and optoelectronic devices. The results of this study are very important and the new technologies that will be developed based on the Cubic phase - GaN research will be very beneficial.