000178579 001__ 178579
000178579 005__ 20181203022747.0
000178579 0247_ $$2doi$$a10.1103/PhysRevB.84.235320
000178579 02470 $$2ISI$$a000298605700003
000178579 037__ $$aARTICLE
000178579 245__ $$aCharge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals
000178579 269__ $$a2011
000178579 260__ $$c2011
000178579 336__ $$aJournal Articles
000178579 520__ $$aWe calculate charge transition levels of various defects at the SiC/SiO2 interface within a scheme based on hybrid density functionals, which accurately reproduce the involved band gaps and band offsets. The defect levels are first evaluated in bulk models of the interface components and then aligned with respect to the interface band diagram through the use of a model interface showing good structural and electronic properties. Interface-specific polarization effects are evaluated separately through classical electrostatics. We considered carbon-related defects involving single atoms and dimers in both the crystalline SiC substrate and the amorphous SiO2 oxide. Our investigation also comprises oxygen-and hydrogen-related defects, including the Si-Si bond (O vacancy), the Si-2-C-O structure, the peroxy linkage, and the hydrogen bridge (Si-H-Si). Among the defects studied, the Si-2-C-O structure represents the best candidate for the high defect density measured near the conduction band of SiC.
000178579 6531_ $$aAb-Initio Calculations
000178579 6531_ $$aField-Effect-Transistors
000178579 6531_ $$a1St-Principles Calculations
000178579 6531_ $$a4H-Sic/Sio2 Interface
000178579 6531_ $$aSilicon-Carbide
000178579 6531_ $$aNitrogen Implantation
000178579 6531_ $$aImproved Performance
000178579 6531_ $$aMolecular-Dynamics
000178579 6531_ $$aEnhanced Oxidation
000178579 6531_ $$aSi-Sio2 Interface
000178579 700__ $$0243820$$g164395$$aDevynck, Fabien
000178579 700__ $$aAlkauskas, Audrius
000178579 700__ $$0243561$$g169277$$aBroqvist, Peter
000178579 700__ $$aPasquarello, Alfredo$$g109250$$0241891
000178579 773__ $$j84$$tPhysical Review B$$q-
000178579 909C0 $$xU10186$$0252232$$pCSEA
000178579 909CO $$pSB$$particle$$ooai:infoscience.tind.io:178579
000178579 917Z8 $$x109250
000178579 937__ $$aEPFL-ARTICLE-178579
000178579 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000178579 980__ $$aARTICLE