Density functional theory model of amorphous zinc oxide (a-ZnO) and a-X0.375Z0.625O (X= Al, Ga and In)

  title={Density functional theory model of amorphous zinc oxide (a-ZnO) and a-X0.375Z0.625O (X= Al, Ga and In)},
  author={Anup R. Pandey and Heath Scherich and David Alan Drabold},
  journal={Journal of Non-crystalline Solids},
Abstract Density functional theory calculations are carried out to study the topological and electronic structure of amorphous zinc oxide (a-ZnO). The models are chemically ordered with some coordination defects. Models of a-X 0.375 Z 0.625 O (X= Al, Ga and In) were also prepared by the “melt-quench” method using the density functional theory calculations. The trivalent dopants reduce the four-fold Zn and O, thereby introducing some coordination defects in the network. The dopants prefer to… Expand

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