Effect of anharmonicity of the strain energy on band offsets in semiconductor nanostructures

TL;DR

This paper investigates how anharmonicity in inter-atomic potentials affects the calculation of band offsets in strained semiconductor nanostructures, leading to more accurate predictions.

Contribution

It introduces anharmonicity into the simulation of strain effects, improving the accuracy of band offset predictions in semiconductor heterostructures.

Findings

Anharmonicity results in weaker compressive hydrostatic strain.

Including anharmonicity improves electron band offset predictions by up to 100 meV.

Enhanced simulation accuracy aligns better with experimental data.

Abstract

Anharmonicity of the inter-atomic potential is taken into account for the quantitative simulation of the conduction and valence band offsets for highly-strained semiconductor heterostructures. The anharmonicity leads to a weaker compressive hydrostatic strain than that obtained with the commonly used quasi-harmonic approximation of the Keating model. 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 compared to experiment.