# Ab-initio calculation of band alignments for opto-electronic simulations

## TL;DR

This paper presents a modified ab-initio method for calculating band offsets in strained III/V semiconductor heterojunctions, enabling accurate simulation of opto-electronic properties and matching experimental photoluminescence data.

## Contribution

It introduces a modified core-to-valence band maximum approach for precise band offset calculations in complex heterostructures.

## Key findings

- Accurate band offsets for (In,Ga)As/GaAs/Ga(As,Sb) structures
- Good agreement between simulated and experimental photoluminescence spectra
- Enhanced understanding of bandstructure in strained multi-quantum wells

## Abstract

A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures. The obtained offsets and the resulting bandstructure are used as input for the microscopic calculation of photoluminescence spectra yielding very good agreement with recent experimental results.