The Electronic Band Structure and Vibrational Properties of Cubic B_xIn_1-xN Alloy

Abstract:

We have performed the electronic and phonon band structures of B_xIn_1-xN for various concentration of Boron using the pseudopotential method. The electronic band structure calculation was done using the GW approximation while the phonon band structure was done using the density functional perturbation theory. All calculations were done within the frame work of the density functional theory (DFT). From our calculations, the direct band gap for B_0.25In_0.75N, B_0.5In_0.5N and B_0.75In_0.25N were found to be 0.024eV, 2.2 eV and 6.01 eV respectively while the indirect band gap obtained were 0.59 eV, 3.24 eV and 6.9 eV. For the phonon calculations, it was also observed that an increase in the Boron content results in corresponding increase in the frequency of the topmost LO at the zone centre. For B_0.25In_0.75N, B_0.5In_0.5N and B_0.75In_0.25N, the topmost LO obtained were 735 cm^-1, 885 cm^-1 and 1105 cm^-1 respectively. We also saw that as the Boron concentration decreases, the number of optical bands across which the acoustic bands overlap increases.

• Periodical: Applied Mechanics and Materials (Volumes 446-447)
• Pages: 98-103
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.446-447.98
• Online since: November 2013
• Authors: Nnamdi Omehe, Divine Ojuh
• Keywords: Band Structure, DFPT, GW, Phonon Band Structure of B_xIn_1-xN, Vibrational Properties of B_xIn_1-xN

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