# The importance of second order deformation potentials in modeling of InAs/GaAs nanostructures

## TL;DR

This paper introduces a non-linear 8-band k.p modeling approach with strain terms fitted to tight-binding results, improving accuracy in simulating InAs/GaAs nanostructures while maintaining computational efficiency.

## Contribution

It develops and validates a non-linear 8-band k.p method with strain terms fitted to atomistic results for better modeling of InAs/GaAs nanostructures.

## Key findings

- Good agreement with tight-binding results for electron and hole states.
- Provides non-linear k.p parameters for InAs and GaAs.
- Proposes an improved effective mass parameterization.

## Abstract

Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate atomistic approaches. On the contrary, atomistic schemes generally come with a substantially larger cost of computation. Here, we bridge between these two approaches by taking 8-band k.p method augmented with non-linear strain terms fit to reproduce sp3d5s* tight-binding results. We illustrate this method on the example of electron and hole states confined in quantum wells and quantum dots of photonics applications relevant InAs/GaAs material system, and demonstrate a good agreement of a non-linear k.p scheme with empirical tight-binding method. We discuss limits of our procedure as well as provide non-linear 8-band k.p parameter sets for InAs and GaAs. Finally, we propose a parameterization for effective term used to improve the accuracy of the standard effective mass method.