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InNxAs1-xband gap energy and band bowing coefficient calculation

Deny Sentosa, Xiaohong Tang, S. J. Chua

Abstract

The band gap energies of zinc-blende InNxAs1-x alloy as a function of its nitrogen composition have been calculated using the density functional theory. The results agree well with those obtained from experimental results. The minimum band gap energy of InNxAs1-x alloy obtained is 70 meV at its N composition of 0.45. The band gap bowing coefficient of InNxAs1-x alloy is obtained from the curve fitting of the simulated band gap energy versus the nitrogen composition, x. The band gap bowing coefficient of zinc-blende InNxAs1-x alloy is found to be 2.072 ± 0.236 eV. The energy band gap for InN is also correctly predicted from this calculation.

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Key concepts: Bowing, Band gap, Alloy, Materials science, Condensed matter physics, Nitrogen, Direct and indirect band gaps, Electronic band structure