Hydrogen induced metallization of ZnO (11虆00) surface: Ab initio study

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• 作者：A.B. Usseinov ; E.A. Kotomin ; A.T. Akilbekov ; Yu F. Zhukovskii ; J. Purans
• 关键词：Zinc oxide ; Surface relaxation ; Hydrogen adsorption ; Hydrogenation ; Surface metallization
• 刊名：Thin Solid Films
• 出版年：28 February, 2014
• 年：2014
• 卷：553
• 期：Complete
• 页码：38-42
• 全文大小：715 K

文摘

Results of first principles hybrid calculations are presented for hydrogen atoms adsorbed upon non-polar ZnO (11虆00) surface. The energy of surface atomic relaxation, H adsorption energy, electronic density redistribution and modification of the electronic structure are discussed. It is shown that hydrogen is adsorbed mainly on the surface oxygen ions and forms a strong bonding with them (2.7 eV). Adsorption of hydrogen on the surface zinc ions is energetically unfavorable (鈭?#xA0;4.4 eV). It also shown that surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity, and ZnO metallization.