Effect of anharmonicity of the strain energy on band offsets in semiconductor nanostructures
Date of this VersionSeptember 2004
This document has been peer-reviewed.
Anharmonicity of the interatomic potential is taken into account for the quantitative simulation of the conduction and valence band offsets for strained semiconductor heterostructures. The anharmonicity leads to a weaker compressive hydrostatic strain than that obtained with the commonly used quasiharmonic approximation of the Keating model. Compared to experiment, inclusion of the anharmonicity in the simulation of strained InAs/GaAs nanostructures results in an improvement of the electron band offset computed on an atomistic level by up to 100 meV.