A series of self-consistent calculations have been done for lattice-matched In0.53Ga0.47As/InP (001) interfaces to elucidate the atomic structure and electronic band offsets. For chemically abrupt interfaces, the interface bond lengths deviate significantly from those of the bulk. By varying interface composition, the net interface strain is altered. Comparison is made with recent x-ray diffraction experiments and implications for measuring interface abruptness and chemical composition are discussed. Inclusion of the correct equilibrium interface bond length is crucial for calculation of the valence band offset across this interface. However, the offset is independent of variations in interface composition. The calculated valence band offset is in good agreement with experiment.
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Mark S. Hybertsen (1990) studied this question.