Abstract
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 anostructures results in an improvement of the electron band offset computed on an atomistic level by up to 100 meV.
Date of this Version
September 2004
Recommended Citation
Lazarenkova, Olga L.; von Allmen, Paul; Oyafuso, Fabiano; Lee, Seungwon; and Klimeck, Gerhard, "Effect of anharmonicity of the strain energy on band offsets in semiconductor nanostructures" (2004). Other Nanotechnology Publications. Paper 123.
https://docs.lib.purdue.edu/nanodocs/123