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The electronic and optical properties of zinc-blende (zb) Al x Ga 1−x N over the whole alloy composition range are presented in a joint theoretical and experimental study. Because zb-GaN is a direct ( v → c ) semiconductor and zb-AlN shows an indirect ( v → X c ) fundamental band gap, the ternary alloy exhibits a concentration-dependent direct-indirect band gap crossing point the position of which is highly controversial. The dielectric functions of zb-Al x Ga 1−x N alloys are measured employing synchrotron-based ellipsometry in an energy range between 1 and 20 eV. The experimentally determined fundamental energy transitions originating from the , X, and L points are identified by comparison to theoretical band-to-band transition energies. In order to determine the direct-indirect band gap crossing point, the measured transition energies at the X point have to be aligned by the calculated position of the highest valence state. Thereby density-functional theory (DFT) based approaches to the electronic structure, ranging from the standard (semi)local generalized gradient approximation (GGA), self-energy corrected local density approximation (LDA-1/2), and meta-GGA DFT (TB-mBJLDA) to hybrid functional DFT and many-body perturbation theory in the GW approximation, are applied to random and special quasirandom structure models of zb-Al x Ga 1−x N. This study provides interesting insights into the accuracy of the various numerical approaches and contains reliable ab initio data on the electronic structure and fundamental alloy band gaps of zb-Al x Ga 1−x N. Nonlocal Heyd-Scuseria-Ernzerhof-type hybrid-functional DFT calculations or, alternatively, GW quasiparticle calculations are required to reproduce prominent features of the electronic structure. The direct-indirect band gap crossing point of zb-Al x Ga 1−x N is found in the Al rich composition range at an Al content between x = 0.64 and 0.69 in hybrid functional DFT, which is in good agreement with x = 0.71 determined from the aligned experimental transition energies. Thus our study solves the long-standing debate on the nature of the fundamental zb-Al x Ga 1−x N alloy band gap.

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The dielectric function (DF) of phase-pure cubic AlN films is determined by ellipsometry. The sharp onset of the imaginary part of the DF defines the direct absorption edge corresponding to a conduction-to-valence band spacing at the center of the Brillouin zone (BZ) of 5.93 eV. Phonon-assisted transitions lead to the pronounced absorption tail below this edge from which the indirect gap of zinc-blende AlN is estimated with 5.3 eV. Transitions due to four additional critical points of the BZ are resolved at higher photon energies. The high-frequency and static dielectric constants are determined with 4.25 and 8.07, respectively.

We report on very long electron spin relaxation times in highly n-doped bulk zincblende GaN exceeding 500 ps up to room-temperature. Time-resolved Kerr-rotation measurements show an almost temperature independent spin relaxation time between 80 and 295 K confirming an early prediction of Dyakonov and Perel for a degenerate electron gas.