# An ab initio based approach to optical properties of semiconductor heterostructures

## TL;DR

This paper introduces an ab initio method combining density functional theory and the envelope function approach to predict optical properties of semiconductor heterostructures, validated on a quantum well system.

## Contribution

It develops a novel procedure integrating DFT and kp-models to accurately predict optical responses of semiconductor heterostructures from first principles.

## Key findings

- Luttinger parameters from TB09 DFT match extrapolated values.
- The method accurately predicts absorption spectra for (AlGa)As/Ga(AsP) quantum wells.
- The approach enables ab initio design of semiconductor optical devices.

## Abstract

A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor alloy heterostructures. The parameters of an eight-band kp-Hamiltonian are fitted to the effective band structure of an appropriate alloy. The envelope function approach is applied to model the quantum well using the kp-wave functions and eigenvalues as starting point for calculating the optical properties of the heterostructure. It is shown that Luttinger parameters derived from band structures computed with the TB09 density functional reproduce extrapolated values. The procedure is illustrated by computing the absorption spectra for a (AlGa)As/Ga(AsP)/(AlGa)As quantum well system with varying phosphide content in the active layer.