Electronic Structure of Wurtzite Ga0.75Al0.25N: A First Principle Calculation

Ming Zhu Yang; Mei Shan Wang

doi:10.4028/www.scientific.net/AMM.556-562.43

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 556-562Electronic Structure of Wurtzite Ga0.75Al0.25N: A...

Electronic Structure of Wurtzite Ga_0.75Al_0.25N: A First Principle Calculation

Abstract:

In order to lay theoretical foundations for preparation of Ga_0.75Al_0.25N photocathodes, research on ternary Ш-V alloys Ga_0.75Al_0.25N are carried on. Using CASTEP software package based on density functional theory within a plane wave ultrasoft pseudo potential scheme, total energies, band structures, density of states, and charge distribution of three different structures of wurtzite Ga_0.75Al_0.25N are calculated. Results show that the structure in which Al atoms in para-positon of interlayer is most stable. Ga_0.75Al_0.25N is semiconductor with direct band gap. The threshold wavelength is 321.8nm which can satisfy the need of preparation of “solar blind” photocathodes.

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Applied Mechanics and Materials (Volumes 556-562)

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43-46

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https://doi.org/10.4028/www.scientific.net/AMM.556-562.43

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Online since:

May 2014

Authors:

Ming Zhu Yang*, Mei Shan Wang

Keywords:

Band Structure, Electronic Structure, First-Principle, Wurtzite Ga_0.75Al_0.25N

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