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Photoluminescence from GaN implanted with Cd or Hg ions was studied and compared with first-principles calculations. In Cd-implanted GaN, the blue band (BLCd) with a maximum at 2.7 eV is attributed to the CdGa acceptor with an ionization energy of 0.55 eV. In Hg-implanted GaN, the green band (GLHg) with a maximum at 2.44 eV is attributed to the HgGa acceptor with an ionization energy of 0.77 eV. The shapes of the BLCd and GLHg bands are asymmetric, with a similar Franck–Condon shift of about 0.28 eV. The electron- and hole-capture coefficients for the CdGa and HgGa acceptors are found. The experimentally found parameters agree reasonably well with first-principles calculations using HSE hybrid functional satisfying the generalized Koopmans' theorem. [ABSTRACT FROM AUTHOR]

GaN samples were implanted with Be and annealed in different conditions in order to activate the shallow BeGa acceptor. Low-temperature photoluminescence spectra were studied to find BeGa-related defects in the implanted samples. A yellow band with a maximum at about 2.2 eV (the YLBe band) was observed in nearly all samples protected with an AlN cap during the annealing and in samples annealed under ultrahigh N2 pressure. A green band with a maximum at 2.35 eV (the GL2 band), attributed to the nitrogen vacancy, was the dominant defect-related luminescence band in GaN samples annealed without a protective AlN layer. The ultraviolet luminescence (UVLBe) band with a maximum at 3.38 eV attributed to the shallow BeGa acceptor with the ionization energy of 0.113 eV appeared in implanted samples only after annealing at high temperatures and ultrahigh N2 pressure. This is the first observation of the UVLBe band in Be-implanted GaN, indicating successful activation of the BeGa acceptor. [ABSTRACT FROM AUTHOR]

Ammonothermal GaN samples with the concentration of free electrons of 1018 and 1019 cm−3 were annealed in a wide range of temperatures (Tann = 300–1400 °C) under atmospheric N2 pressure and under ultra-high N2 pressure conditions to avoid the GaN decomposition. Photoluminescence (PL) studies reveal the YL2 band with a maximum at 2.3 eV before annealing and two new PL bands after annealing at Tann > 600 °C: the OL3 band with a maximum at 2.1 eV and the RL4 band with a maximum at 1.6–1.7 eV. The ammonothermal GaN samples have high concentrations of complexes containing gallium vacancy (VGa), hydrogen, and oxygen. The first-principles calculations suggest that the VGa-3Hi complex is the origin of the YL2 band, while the VGa-3ON complex is responsible for the RL4 band. [ABSTRACT FROM AUTHOR]

Hybrid density functional theory has become a standard method for calculations of defects in semiconductors. The majority of work in this field is done using hybrid functionals tuned to reproduce the experimental bandgap of the host material. This approach usually yields results in reasonable agreement with the experiment. Alternatively, hybrid functional can be tuned to fulfill the generalized Koopmans' condition for defect orbitals, which cancels self-interaction energy and restores the linear behavior of energy with respect to electron occupation. Here, we investigate the methods of hybrid functional tuning, which both satisfy the generalized Koopmans' condition and reproduce the experimental bandgap, using one of the most well-studied defects in GaN, carbon acceptor. We test different charged defect correction schemes, the influence of Ga3d-electrons, and compare the results with accurate photoluminescence measurements. We find that using different charged defect correction methods can lead to substantially different hybrid functional parametrizations. However, the calculated optical properties of the carbon acceptor are found to be weakly dependent on specific parameters. [ABSTRACT FROM AUTHOR]

BexMgyZn1–x–yO semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in BexMgyZn1–x–yO thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c lattice parameters for the quaternary alloys BexMgyZn1–x with x=0–0.19 and y=0–0.52 are within 1%–2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in BexMgyZn1–x–yO/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface. [ABSTRACT FROM AUTHOR]

The blue luminescence band with a maximum at 3.0 eV and the zero-phonon line at 3.33 eV (labeled BL2) is observed in high-resistivity GaN. Under prolonged ultraviolet (UV) light exposure, the BL2 band transforms into the yellow luminescence (YL) band with a maximum at 2.2 eV. Our hybrid functional calculations suggest that the BL2 band is related to a hydrogen-carbon defect complex, either CNON-Hi or CN-Hi. The complex creates defect transition level close to the valence band, which is responsible for the BL2 band. Under UV illumination, the complex dissociates, leaving as byproduct the source of the YL band (CNON or CN) and interstitial hydrogen. [ABSTRACT FROM AUTHOR]