6533b838fe1ef96bd12a44b9
RESEARCH PRODUCT
Atomic and electronic structure of hydrogen on ZnO (11̄00) surface: ab initio hybrid calculations
Juris PuransAbdirash AkilbekovYu. F. ZhukovskiiA. B. UsseinovEugene A. KotominA. V. Sorokinsubject
HydrogenChemistryAb initiochemistry.chemical_elementElectronic structureIonCondensed Matter::Materials ScienceAdsorptionChemical physicsLinear combination of atomic orbitalsPhysics::Atomic and Molecular ClustersPhysics::Atomic PhysicsThin filmAtomic physicsElectronic densitydescription
Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-12-13 | IOP Conference Series: Materials Science and Engineering |