Interface roughness, carrier localization and wave function overlap in $c$-plane InGaN/GaN quantum wells: Interplay of well width, alloy microstructure, structural inhomogeneities and Coulomb effects

TL;DR

This study uses atomistic tight-binding theory to analyze how Coulomb effects, alloy fluctuations, and well width influence carrier localization and wave function overlap in c-plane InGaN/GaN quantum wells, impacting optical properties.

Contribution

It provides a detailed atomistic analysis of the interplay between Coulomb effects and structural inhomogeneities affecting carrier localization in InGaN/GaN quantum wells, highlighting well width dependence.

Findings

Carrier localization is mainly dominated by built-in fields and alloy fluctuations.

For well widths > 2.5 nm, Coulomb effects have limited impact on charge redistribution.

Reducing interface roughness could improve radiative recombination rates.

Abstract

In this work we present a detailed analysis of the interplay of Coulomb effects and different mechanisms that can lead to carrier localization effects in c-plane InGaN/GaN quantum wells. As mechanisms for carrier localization we consider here effects introduced by random alloy fluctuations as well as structural inhomogeneities such as well width fluctuations. Special attention is paid to the impact of the well width on the results. All calculations have been carried out in the framework of atomistic tight-binding theory. Our theoretical investigations show that independent of the here studied well widths, carrier localization effects due to built-in fields, well width fluctuations and random alloy fluctuations dominate over Coulomb effects in terms of charge density redistributions. However, the situation is less clear cut when the well width fluctuations are absent. For large well width (approx. > 2.5 nm) charge density redistributions are possible but the electronic and optical properties are basically dominated by the spatial out-of plane carrier separation originating from the electrostatic built-in field. The situation changes for lower well width (< 2.5 nm) where the Coulomb effect can lead to significant charge density redistributions and thus might compensate a large fraction of the spatial in-plane wave function separation observed in a single-particle picture. Given that this in-plane separation has been regarded as one of the main drivers behind the green gap problem, our calculations indicate that radiative recombination rates might significantly benefit from a reduced quantum well barrier interface roughness.