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The pulsed laser deposited nanocrystalline ZnO films doped by Ga up to six weight percent are studied by X-ray
difraction and generalized spectro-ellipsometry. We report substantial atomic structure modification of heavy
Ga-doped ZnO resulted and a concentration dependent increase of inter-planar distance. Measured dielectric
function spectra show strong blue-shift of the samples studied. Equilibrium atomic configurations and electron
energy structure of ZnO containing defects (voids and Ga impurities) are studied by the density functional theory
(DFT) and generalized gradient approximation (GGA). Atomic geometries are obtained from the total energy
minimization method. Optical functions are calculated within the random phase approximation including the
quasi-particles corrections and plasma excitation effects. We report energetically favorable paths of the voids
growth and aggregation in ZnO. Comparative analysis of experimental and theoretical results indicate that
measured blue-shift in ZnO:Ga substantially exceeds the Burstein-Moss shift as used in many previous work to
interpret concentration dependence of optical functions in heavy doped ZnO. We demonstrate that additional
mechanisms, such as structural and alloying effect, should be involved for quantitative interpretation of optics
of the nano-crystalline heavy-doped ZnO films.
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Alexander V. Gavrilenko, Krishnaveni Dondapati, Vladimir I. Gavrilenko, Jongbum Kim, Gururaj V. Naik, Alexandra Boltasseva, "Optical functions of nanocrystalline ZnO containing voids
and doped with Ga," Proc. SPIE 8455, Metamaterials: Fundamentals and Applications V, 84552B (15 October 2012); https://doi.org/10.1117/12.929866