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The geometical structure, combination, magnetism, electronic structure and the optical absorption properties of one kind of oxygen absorbed 2 dimentional ZnO(110) film at Zn top position are studied by density funtional theory analyzing method. The results show that the Zn-O bond length is increased to 0.1992 nm and 0.1973 nm, the distance between Zn-O chains is decreased to 0.5628 nm, the O-Zn-O bond angle is 108.044°, and the O absorption on Zn top position is inclined. The ionic combination between Zn and O is strengthened by O absorption on Zn top position, the combination between absorbed O and Zn is also ionic. The total energy is lowered by O absorption, the oxygen absorbed ZnO(110)-O is antiferromagnetic type material. The oxygen absorbed ZnO(110)-O is indirect band gap material with energy gap of 0.565 eV. The p type electrons contribute to density of state most at Fermi energy. The oxygen absorbed ZnO(110)-O has an absorption peak at 156 nm with absorption unit of 67181, it has a wide absorption band above 445 nm. © 2019, Chinese Ceramic Society. All right reserved.
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