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Abstract
This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].
Highlights
The understanding of the physical properties of interacting many body systems is one of the most important goals of physics after the foundation of quantum mechanics in the mid 1920’s (Rerum, 2005) [3]
In all the two cases, there is an important characteristic of the band structure, namely the range of energies where there are no electronic states across the entire Brillouin zone; this is the band gap
This work has successfully employed Density Functional Theory method to calculate and estimate the band structure of Gallium-Arsenide (GaAs) and Aluminium-Arsenide (AlAs) using FHI-AIMS which was successfully installed and the knowledge of the input parameters which include the geometry.in and the control.in was carefully optimized for the band structure studies
Summary
The understanding of the physical properties of interacting many body systems is one of the most important goals of physics after the foundation of quantum mechanics in the mid 1920’s (Rerum, 2005) [3]. Many computer simulation code has been employed in solving some challenges encountered in the calculation of the many body problem using DFT. One of the most immediate consequences of the periodic structure of crystalline solids is the arrangement of the electronic states within bands. This band has a particular importance for semiconductors as many properties of semiconductors are determined by only a small number of these bands (electronic band gap). It would be necessary to calculate the effect of addition or removal of a single electron from the infinite total
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