Compensation in Al-doped ZnO by Al-related acceptor complexes: synchrotron x-ray absorption spectroscopy and theory.

The synchrotron x-ray absorption near edge structures (XANES) technique was used in conjunction with first-principles calculations to characterize Al-doped ZnO films. Standard characterizations revealed that the amount of carrier concentration and mobility depend on the growth conditions, i.e. H(2) (or O(2))/Ar gas ratio and Al concentration. First-principles calculations showed that Al energetically prefers to substitute on the Zn site, forming a donor Al(Zn), over being an interstitial (Al(i)). The measured Al K-edge XANES spectra are in good agreement with the simulated spectra of Al(Zn), indicating that the majority of Al atoms are substituting for Zn. The reduction in carrier concentration or mobility in some samples can be attributed to the Al(Zn)-V(Zn) and 2Al(Zn)-V(Zn) complex formations that have similar XANES features. In addition, XANES of some samples showed additional features that are the indication of some α-Al(2)O(3) or nAl(Zn)-O(i) formation, explaining their poorer conductivity.

Mutual passivation of electrically active and isovalent impurities in dilute nitrides.

Using first-principles calculations we investigate the mutual passivation of shallow donor Si and isovalent N in dilute GaAsN alloys. Instead of the recently proposed pairing of Si and N on adjacent substitutional sites (Si(Ga)-N(As)) [K. M. Yu et al., Nat. Mater. 1, 185 (2002); J. Li et al., Phys. Rev. Lett. 96, 035505 (2006)] we find that N changes the behavior of Si in dilute nitride alloys in a more dramatic way. N and Si combine into a deep-acceptor split interstitial, where Si and N share an As site [(Si-N) (As)], with a significantly lower formation energy than that of the Si(Ga)-N(As) pair in n-type GaAs and dilute GaAsN alloys. The formation of (Si-N)(As) explains the GaAs band-gap recovery and the appearance of a photoluminescence peak at approximately 0.8 eV. This model can also be extended to Ge-doped GaAsN alloys, and correctly predicts the absence of mutual passivation in the case of column-VI dopants.

Entropy-driven stabilization of a novel configuration for acceptor-hydrogen complexes in GaN.

We present a model for the microscopic structure of Mg-H complexes in GaN, explaining the unusual bond angle observed in recent vibrational spectroscopy studies. The structure is not the lowest-energy configuration at T = 0, but it is stabilized at elevated temperatures due to the large entropy associated with a set of low-energy rotational excitations. The rotational excitation spectrum is calculated using a quantum-mechanical model in which the hydrogen atom moves in a weak corrugation potential. Consequences for experiment are discussed.

Homogeneous Strain Deformation Path for the Wurtzite to Rocksalt High-Pressure Phase Transition in GaN.

A homogeneous orthorhombic shear strain deformation path is proposed for the wurtzite to rocksalt high-pressure transformation. Its energetics are calculated from first-principles for GaN. Previous experimental and theoretical studies of the transition pressure are discussed.