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[18p-Z33-9] Chemical-bonding states of ZnO films containing residual Ar atoms
Keywords:ZnO, argon, chemical bond
We investigate the microstructure and electronic structure of ZnO crystals with Ar interstitials (ZnO:Ari) on the basis of the analysis of the data obtained by the density-functional theory calculations using VASP code. We used the supercell models method: the total numbers of Zn, Ar and O atoms are 100, 1 and 100, respectively. The generalized gradient approximation (GGA) with on-site Coulomb interaction of Zn 3d orbitals results show the formation of a weakly chemical bond between Ar and surrounding three Zn atoms and interaction of the Ar atoms with the 2nd neighbors three O atoms. We found the electrons placed in the antibonding region of Ari atoms.From a comparison of the microstructure and electronic structures between defect-free ZnO and ZnO:Ari crystals, we discuss the unique nature of the Ari-Zn chemical bonds