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dc.contributor.authorPtasińska, Maria
dc.contributor.authorPiechota, Jacek
dc.contributor.authorKrukowski, Stanisław
dc.identifier.uriDOI: 10.1021/acs.jpcc.5b00836
dc.description.abstractABSTRACT: Ab initio calculations are used to determine the basic physical properties of hydrogen adsorption at the N-terminated GaN(0001̅) surface. It was shown that the Fermi level is pinned at the valence band maximum (VBM) for hydrogen coverage θH = 0.75 ML above which the Fermi level is shifted to the conduction band minimum (CBM). Application of the electron counting rule (ECR) indicates that for θH = 0.75 ML, the Fermi level is not pinned, located in the bandgap. Ab initio calculations confirmed that hydrogen adsorption energy depends on the Fermi level at the surface as predicted and explained earlier (Krukowski et al. J. Appl. Phys. 2013, 114, 143705 and Krukowski et al. J. Appl. Phys. 2013, 115, 043529). The adsorption energy contains electron transfer contribution, below θH = 0.75 ML to VBM and above that coverage to CBM; thus it is ΔEads(H) ≅ 5.8 eV and ΔEads(H) ≅ 3.1 eV for a single H atom for these coverage ranges, respectively. Accordingly, the H2 equilibrium pressure at the GaN(0001̅) surface varies from very low for θH < 0.75 ML, about 10−20 bar, to a fraction of a bar for θH > 0.75 ML.pl_PL
dc.description.sponsorshipThis work has been partially supported by the Polish Ministry of Science and Higher Education within the SICMAT Project financed under the European Founds for Regional Development (Contract No. UDA-POIG.01.03.01-14-155/09)pl_PL
dc.publisherAmerican Chemical Societypl_PL
dc.rightsCreative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska
dc.subjectdensity functional theorypl_PL
dc.titleAdsorption of Hydrogen at the GaN(000-1) Surface: An Ab Initio Studypl_PL
dc.contributor.organizationInterdisciplinary Centre for Mathematical and Computational Modelling, University of Warsawpl_PL
dc.contributor.organizationInstitute of High Pressure Physics, Polish Academy of Sciencespl_PL
dc.description.epersonJacek Piechota

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Creative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska
Except where otherwise noted, this item's license is described as Creative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska