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dc.contributor.authorSołtys, Jakub
dc.contributor.authorPiechota, Jacek
dc.contributor.authorKrukowski, Stanisław
dc.date.accessioned2015-08-25T21:40:47Z
dc.date.available2015-08-25T21:40:47Z
dc.date.issued2015
dc.identifier.urihttps://depot.ceon.pl/handle/123456789/7532
dc.description.abstractPhysical properties of SiC(0001) surface under various coverage by Si adatoms was studied using density functional theory (DFT) calculations. The clean SiC(0001) surface has the Fermi level pinned by Si broken bond state located 0.8 eV below CBM. The most stable position of single Si atom adsorbed at SiC(0001) surface is H3 site bonded to three neighboring Si atoms, saturating their broken bonds. The adsorption energy is about 7.1 eV that leads to creation of stable surface reconstruction. For more atoms up to 0.25 ML coverage the energy gain is smaller by 0.4 eV. The stability of the adatoms at H3 position is related to electronic properties of the system so that Si accepts four electrons from Si broken bonds states. That creates energy effect of about 1.5 eV, thus the adsorption energy in this range is about 6.7 eV. According to EECR further increase exhausts Si broken bond electron source at about 0.25 ML coverage that lowers the adsorption energy down to about 5 eV. Further adsorption of Si atoms occupied H3 sites that have common Si top atoms with other Si adatoms that lower the adsorption energy gain to 4.2 eV at the coverage exceeding 0.4 ML in which H3 and on top configurations have roughly the same energy so the transition to SiC lattice position by subsequent Si adatoms is possible. The reduction of the adsorption energy leads to drastic decrease of the equilibrium pressure of silicon by 3 orders of magnitude in the region between 0.25 ML and 0.40 ML coverage. Generally it is expected that for typical conditions for SiC growth from the vapor, the coverage of SiC(0001) surface is close to 0.3 ML.pl_PL
dc.description.sponsorshipProject financed under the European Founds for Regional Development (Contract No. UDA-POIG.01.03.01-14-155/09).pl_PL
dc.language.isoenpl_PL
dc.publisherpreprintpl_PL
dc.relationSICMATpl_PL
dc.rightsCreative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska
dc.rights.urihttp://creativecommons.org/licenses/by-sa/3.0/pl/legalcode
dc.subjectdensity functional theorypl_PL
dc.subjectadsorptionpl_PL
dc.subjectsemiconductorspl_PL
dc.titleElectronic transfer contribution in adsorption of silicon at SiC(0001) surface – density functional theory (DFT) studypl_PL
dc.typeinfo:eu-repo/semantics/articlepl_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
dc.rights.DELETETHISFIELDinfo:eu-repo/semantics/openAccess


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