Theoretical study of band offsets at semiconductor interfaces.

We present a first-principles approach to deriving the relative energies of valence and conduction bands at semiconductor interfaces, along with a model which permits a simple interpretation of these band offsets. Self-consistent density-functional calculations, using ab initio nonlocal pseudo-potentials, allow us to derive the minimum-energy structure and band offsets for specific interfaces. Here we report results for a large number of lattice-matched interfaces, which are in reasonable agreement with reported experimental values. In addition, our systematic analysis leads to the important conclusions that, for the cases considered, the offsets are independent of interface orientation and obey the transitivity rule, to within the accuracy of our calculations. These are necessary conditions for the offsets to be expressible as differences between quantities which are intrinsic to each of the materials. Based on the information obtained from the full interface calculations, we have developed a new and simple approach to derive such intrinsic band offsets. We define a reference energy for each material as the average (pseudo)potential in a “model solid,” in which the charge density is constructed as a superposition of neutral (pseudo)atomic densities. This reference depends on the density of each type of atom and the detailed form of the atomic charge density, which must be chosen consistently for the different materials. The bulk band structures of the two semiconductors are then aligned according to these average potential positions. For many cases, these model lineups yield results close to those obtained from full self-consistent interface calculations. We discuss the comparison with experiments and with other model theories.

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