6533b7d3fe1ef96bd126081d

RESEARCH PRODUCT

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

Juris PuransYu. F. ZhukovskiiA. B. UsseinovAbdirash AkilbekovEugene A. Kotomin

subject

HydrogenInorganic chemistryMetals and AlloysAb initiochemistry.chemical_elementSurfaces and InterfacesZincElectronic structureSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsIonCondensed Matter::Materials ScienceAdsorptionchemistryPhysics::Atomic and Molecular ClustersMaterials ChemistryPhysical chemistryRedistribution (chemistry)Physics::Atomic PhysicsPhysics::Chemical PhysicsElectronic density

description

Abstract Results of first principles hybrid calculations are presented for hydrogen atoms adsorbed upon non-polar ZnO (1100) 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 (− 4.4 eV). It also shown that surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity, and ZnO metallization.

yearjournalcountryeditionlanguage
2014-02-01Thin Solid Films
https://doi.org/10.1016/j.tsf.2013.11.021