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Abstract

We present a systematic study of strain effects on the electronic band structure of the group-III-nitrides (AlN, GaN and InN) in the wurtzite phase. The calculations are based on density functional theory (DFT) with band-gap-corrected approaches including hybrid functional (HSE) and quasiparticle G₀W₀ methods. We study strain effects under realistic strain conditions, hydrostatic pressure and biaxial stress. The strain-induced modification of the band structures is found to be nonlinear; transition energies and crystal-field splittings show a strong nonlinear behavior under biaxial stress. For the linear regime around the experimental lattice parameters, we present a complete set of deformation potentials (a_cz, a_ct, D₁, D₂, D₃, D₄, D₅, D₆) that allows us to predict the band positions of group-III nitrides and their alloys (InGaN and AlGaN) under realistic strain conditions. The benchmarking G₀W₀ results for GaN agree well with the HSE data and indicate that HSE provides an appropriate description for the band structures of nitrides. We present a systematic study of strain effects on the electronic band structure of the group-III-nitrides (AlN, GaN and InN). We quantify the nonlinearity of strain effects by introducing a set of bowing parameters. We apply the calculated deformation potentials to the prediction of strain effects on transition energies and valence-band structures of InGaN alloys and quantum wells grown on GaN, in various orientations (including c-plane, m-plane, and semipolar). The calculated band gap bowing parameters including the strain effect for c-plane InGaN agrees well with the results obtained by hybrid functional alloy calculations. For semipolar InGaN QWs grown in (20\overline 2 1), (30\overline 3 1), and (30\overline 3 \overline 1) orientations, our calculated deformation potentials have provided results for polarization ratios in good agreement with the experimental observations, providing further confidence in the accuracy of our values.