[18p-Z33-1~17] 21.1 Joint Session K "Wide bandgap oxide semiconductor materials and devices"

[18p-Z33-9] Chemical-bonding states of ZnO films containing residual Ar atoms

〇Tetsuya Yamamoto¹, Junichi Nomoto², Hisao Makino¹, Tomohiko Nakajima², Tetsuo Tsuchiya² (1.Kochi Univ. Tech., Res. Inst., 2.AIST., ACT.)

Keywords:ZnO, argon, chemical bond

We investigate the microstructure and electronic structure of ZnO crystals with Ar interstitials (ZnO:Ar_i) 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 2^nd neighbors three O atoms. We found the electrons placed in the antibonding region of Ar_i atoms.From a comparison of the microstructure and electronic structures between defect-free ZnO and ZnO:Ar_i crystals, we discuss the unique nature of the Ar_i-Zn chemical bonds