Theoretical study of the impact of carrier density screening on Urbach tail energies and optical polarization in (Al,Ga)N quantum well systems (2501.16808v1)

Abstract: Aluminium Gallium Nitride ((Al,Ga)N) presents an ideal platform for designing ultra-violet (UV) light emitters across the entire UV spectral range. However, in the deep-UV spectral range (<280 nm) these emitters exhibit very low quantum efficiencies, which in part is linked to the light polarization characteristics of (Al,Ga)N quantum wells (QWs). In this study we provide insight into the degree of optical polarization of (Al,Ga)N QW systems operating across the UV-C spectral range by means of an atomistic, multi-band electronic structure model. Our model not only captures the difference in valence band ordering in AlN and GaN, it accounts also for alloy disorder induced band mixing effects originating from random alloy fluctuations in (Al,Ga)N QWs. The latter aspect is not captured in widely employed continuum based models. The impact of alloy disorder on the electronic structure is studied in terms of Urbach tail energies, which reflect the broadening of the valence band density of states due to carrier localization effects. We find that especially in wider wells, Urbach tail energies are reduced with increasing carrier densities in the well, highlighting that alloy disorder induced carrier localization effects in (Al,Ga)N QWs are also tightly linked to electrostatic built-in fields. Our calculations show that for QWs designed to emit at the longer wavelength end of the UV-C spectrum, carrier density and well width are of secondary importance for their light emission properties, meaning that one observes mainly transverse electrical polarization. However, for (Al,Ga)N QWs with high Al contents, we find that both well width and carrier density will impact the degree of optical polarization. Our calculations suggest that wider wells will increase the degree of optical polarization and may therefore be a viable option to improve the light extraction efficiency in deep UV light emitters.