Band lineups and deformation potentials in the model-solid theory

Semiconductor heterojunctions and superlattices have recently shown tremendous potential for device applications because of their flexibility for tailoring the electronic band structure. A theoretical model is presented to predict the band offsets at both lattice-matched and pseudomorphic strained-layer interfaces. The theory is based on the local-density-functional pseudopotential formalism and the ``model-solid approach'' of Van de Walle and Martin. This paper is intended as a self-contained description of the model, suitable for practical application. The results can be most simply expressed in terms of an ``absolute'' energy level for each semiconductor and deformation potentials that describe the effects of strain on the electronic bands. The model predicts reliable values for the experimentally observed lineups in a wide variety of test cases and can be used to explore which combinations of materials and configurations of the strains will lead to the desired electronic properties.