Effect of nitrogen concentration on the electronic and vibrational properties of zinc-blende InNxP1-x(x < 0.01)

Abstract

Taking into account the recent advances in the epitaxial growth of single-crystal InN leading to a drastic re-evaluation of its fundamental energy band gap, we have studied the electronic properties of InNxP1-x (x < 0.01) ternary alloy. Using the empirical pseudopotential method under the virtual crystal approximation, combined with the Harrison bond orbital model, the band gap at Γ, X and L points, the effective masses of the Γ valley and the electronic charge densities are calculated as a function of nitrogen composition. The fitted expressions of the energy band gaps indicate that the bowing parameter at Γ reached a broad value for very low nitrogen incorporation (\(x\le 1\%\)). Furthermore, the band gap at Γ point decreases drastically with increasing nitrogen composition up to 1%. The elastic constants and the optical phonon frequencies are also reported. Our theoretical results provide a good agreement with the available data.