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

R Finn and S Schulz, JOURNAL OF CHEMICAL PHYSICS, 157, 244705 (2022).

DOI: 10.1063/5.0132490

Light emitters based on the semiconductor alloy aluminum 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. (c) 2022 Author(s).

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