Electronic band structure pseudopotential calculation of InGaN/GaN quantum wells

We present a modification of the empirical pseudopotential based linear combination of bulk bands method for the electronic structure calculation of InGaN/GaN quantum wells. In our approach, the confining quantum well potential is described as a difference between the atomic potential of the constituent bulk material and a superposition of the potentials of the atoms forming the quantum well. Such reconsideration provides an atomistic formulation of the quantization problem avoiding an approximation where the confining potential is described by means of an empirical profile function to mimic the discontinuity of the conduction and valence band of the bulk materials. Having an atomistic nature, our approach includes the effects of random alloy fluctuation on the electronic states while retaining a high computational efficiency of nonatomistic methods, which enables an electron (hole) state of InGaN/GaN quantum well to be calculated on a single processor for less than 1 h (2.25 h).