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The AlN/GaN digital alloy (DA) is a superlattice-like nanostructure formed by stacking ultra-thin ( ≤ 4 monolayers) AlN barriers and GaN wells periodically. Here we performed a comprehensive study on the electronics and optoelectronics properties of the AlN/GaN DA for mid- and deep-ultraviolet (UV) applications. Our numerical analysis indicates significant miniband engineering in the AlN/GaN DA by tuning the thicknesses of AlN barriers and GaN wells, so that the effective energy gap can be engineered from ~3.97 eV to ~5.24 eV. The band structure calculation also shows that the valence subbands of the AlN/GaN DA is properly rearranged leading to the heavy-hole (HH) miniband being the top valence subband, which results in the desired transverse-electric polarized emission. Furthermore, our study reveals that the electron-hole wavefunction overlaps in the AlN/GaN DA structure can be remarkably enhanced up to 97% showing the great potential of improving the internal quantum efficiency for mid- and deep-UV device application. In addition, the optical absorption properties of the AlN/GaN DA are analyzed with wide spectral coverage and spectral tunability in mid- and deep-UV regime. Our findings suggest the potential of implementing the AlN/GaN DA as a promising active region design for high efficiency mid- and deep-UV device applications.
The AlN/GaN digital alloy (DA) is a superlattice-like nanostructure formed by stacking ultra-thin ( ≤ 4 monolayers) AlN barriers and GaN wells periodically. Here we performed a comprehensive study on the electronics and optoelectronics properties of the AlN/GaN DA for mid- and deep-ultraviolet (UV) applications. Our numerical analysis indicates significant miniband engineering in the AlN/GaN DA by tuning the thicknesses of AlN barriers and GaN wells, so that the effective energy gap can be engineered from ~3.97 eV to ~5.24 eV. The band structure calculation also shows that the valence subbands of the AlN/GaN DA is properly rearranged leading to the heavy-hole (HH) miniband being the top valence subband, which results in the desired transverse-electric polarized emission. Furthermore, our study reveals that the electron-hole wavefunction overlaps in the AlN/GaN DA structure can be remarkably enhanced up to 97% showing the great potential of improving the internal quantum efficiency for mid- and deep-UV device application. In addition, the optical absorption properties of the AlN/GaN DA are analyzed with wide spectral coverage and spectral tunability in mid- and deep-UV regime. Our findings suggest the potential of implementing the AlN/GaN DA as a promising active region design for high efficiency mid- and deep-UV device applications.
Defect behaviors in GaN-based compounds studied by using density functional theory have exhibited widely practical applications for optoelectronic devices. Ga is usually used to solubilize in AlN to release the lattice mismatch and the interface strain. In this study, we investigate the formation energies and diffusion barriers of intrinsic point defects within the GaN/AlN interface. The intrinsic defect with the lowest formation energy is positively charged N vacancy, and negatively charged Ga vacancy is the defect with second lower formation energy. Compared with the case in bulk GaN, the GaN/AlN interface promotes the generation of Ga vacancy and inhibits the generation of N vacancy. Meanwhile, the defect diffusion barrier of N vacancy within the GaN/AlN interface is higher than that in the bulk GaN. The hydrostatic compressive/tensile strain significantly promotes the generation of these two vacancy defects, while biaxial tensile strain and the biaxial compressive strain slightly promote and inhibit the generation of these two vacancy defects, respectively. These interface and strain effects provide the significant information in understanding the electrical properties of GaN-based devices, especially under the extreme conditions. Our work therefore not only elucidates defect behaviors under different strains in GaN/AlN interface, but also paves the way for understanding and designing promising electronic devices with interface engineering.
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