Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis

Boron‐containing III‐nitride heterostructures have recently attracted significant attention for improving the efficiency of visible and UV light emitters. However, the fundamental material properties of wurtzite (WZ) boron nitride (BN) are largely unexplored. Here, highly accurate first‐principles calculations are used to gain insight into internal strain, elastic constants, and electronic band structure deformation potentials. These parameters are key ingredients for simulating, and thus predicting, electronic and optical properties of boron‐containing III‐nitride‐based light emitters. The ab initio calculations show, for instance, that the quasi‐cubic approximation for deformation potentials is a poor approximation for WZ BN.

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Strain Effects in Wurtzite Boron Nitride: Elastic Constants, Internal Strain, and Deformation Potentials from Hybrid Functional Density Functional Theory

Sheerin

Schulz

2022

Physica Rapid Research Ltrs

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Conversion efficiency of strained wurtzite InxGa1−x N/ZnSnN2 core/shell quantum dot solar cells under external electric field

Zhang

Shi

Yan

2023

Optoelectron. Lett.

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Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations

Finn

Schulz

2022

The Journal of Chemical Physics

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Light emitters based on the semiconductor alloy aluminium gallium nitride ((Al,Ga)N) have gained significant attention in recent years due to their potential for a wide range of applications in the ultraviolet (UV) spectral window. However, current state-of-the-art (Al,Ga)N light emitters exhibit very low internal quantum efficiencies (IQEs). Therefore, understanding the fundamental electronic and optical properties of (Al,Ga)N-based quantum wells is key to improving the IQE. Here, we target the electronic and optical properties of c-plane AlxGa1-xN/AlN quantum wells by means of an empirical atomistic tight-binding model. Special attention is paid to the impact of random alloy fluctuations on the results as well as the Al content x in the well. We find that across the studied Al content range (from 10% to 75% Al) strong hole wave function localization effects are observed. Additionally, with increasing Al content, electron wave functions may also start to exhibit carrier localization features. Overall, our investigations on the electronic structure of c-plane AlxGa1-xN/AlN quantum wells reveal that already random alloy fluctuations are sufficient to lead to (strong) carrier localization effects. Furthermore, our results indicate that random alloy fluctuations impact the degree of optical polarization in c-plane AlxGa1-xN quantum wells. We find that the switching from transverse electric to transverse magnetic light polarization occurs at higher Al contents in the atomistic calculation, which accounts for random alloy fluctuations, compared to the widely used virtual crystal approximation approach. This observation is important for light extraction efficiencies in (Al,Ga)N-based light emitting diodes operating in the deep UV.

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Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis

Cited by 7 publications

References 83 publications

Strain Effects in Wurtzite Boron Nitride: Elastic Constants, Internal Strain, and Deformation Potentials from Hybrid Functional Density Functional Theory

Strain Effects in Wurtzite Boron Nitride: Elastic Constants, Internal Strain, and Deformation Potentials from Hybrid Functional Density Functional Theory

Conversion efficiency of strained wurtzite InxGa1−x N/ZnSnN2 core/shell quantum dot solar cells under external electric field

Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations

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