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.