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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 FHIAIMScode 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 andAluminium-Arsenide in diamond structures. The result of minimum total energy and computationaltime obtained from the experimental lattice constant 5.63 A for both Gallium Arsenideand Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic bandstructure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor whileGallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAsis 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared toAlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductorwhich makes it suitable for optoelectronics devices while the wider band gap of AlAsindicates 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 comparedwith the theoretical and experimental values obtained in the work of Federico and Yinwang 1 2.

KEYWORDS

FHI-Aims, Local Density Approximation, Band Structure, Energy Band Gap, Density of State, Gallium Arsenide, and Aluminium Arsenide

Cite this paper

Owolabi, J. , Onimisi, M. , Abdu, S. and Olowomofe, G. 2016 Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory. Computational Chemistry, 4, 73-82. doi: 10.4236-cc.2016.43007.





Autor: J. A. Owolabi1, M. Y. Onimisi1, S. G. Abdu2, G. O. Olowomofe1

Fuente: http://www.scirp.org/



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