Abstract
Results of first principles hybrid calculations are presented for hydrogen atoms adsorbed upon non-polar ZnO (11̅00) 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 (2.7eV). Adsorption of hydrogen on the surface zinc ions is energetically unfavorable (−4.4eV). It also shown that surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity, and ZnO metallization.
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