Theoretical study of electronic structure and optical properties for ZnO thin film

Shihatha, Ahmed Th.; Ghelab, Abdulhadi M.; Munfi, Rafi A.

doi:10.1063/5.0094037

Cited by 2 publications

(1 citation statement)

References 33 publications

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“…The third zone is composed of the top (2) valence bands, which are mostly p-like. The anion state, which is comparable to that of the alkali halides, displays both the density of states and the band structure [43,44]. The measuring of the differences between various ionic configurations [37].…”

Section: Density Of Statementioning

confidence: 97%

Determination of Band Structure and Compton profiles for Aluminum-Arsenide Using Density Functional Theory

Mohammed,

Ridha,

Ghaleb

et al. 2023

East Eur. J. Phys.

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First-principles computations of the electrical characteristics of AlAs have been carried out using the density functional theory-DFT and the Local Density Approximation-LDA,methods (DFT) and Generalized Gradient Approximation-GGA. We utilized the CASTEP's plane wave basis set implementation for the total energy computation (originally from Cambridge Serial Total Energy Package). We used to look at the AlAs structure's structural parameter. The band gap was overestimated by the Generalized Gradient Approximation and LDA techniques, although the band gap predicted by the GGA is more in line with the experimental finding, according to the electronic structure calculation utilizing the two approximations. A semiconductor with a straight band-gap of 2.5 eV is revealed by the GGA calculation. The energy band diagram is used to calculate the total and partial densities of AlAs states. Multiple configurations of the ionic model were calculated. of Al+xAs−x (0.0 ≤ x ≤ 1) are also performed utilizing free-atom profiles. According to the ionic model, 0.75 electrons would be transferred from the valence 5p state of aluminum to the 3p state of Arsenide.

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Section: Density Of Statementioning

confidence: 97%

Determination of Band Structure and Compton profiles for Aluminum-Arsenide Using Density Functional Theory

Mohammed,

Ridha,

Ghaleb

et al. 2023

East Eur. J. Phys.

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

Noori,

Ghaleb,

Salih

2024

IJASM

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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.

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Theoretical study of electronic structure and optical properties for ZnO thin film

Cited by 2 publications

References 33 publications

Determination of Band Structure and Compton profiles for Aluminum-Arsenide Using Density Functional Theory

Determination of Band Structure and Compton profiles for Aluminum-Arsenide Using Density Functional Theory

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

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