Ab Initio Calculations of Absolute Surface Energies of Clean and Hydrogen Covered 3C-SiC(001), (110) and (111) Surfaces

Sergey N. Filimonov

doi:10.4028/www.scientific.net/MSF.821-823.363

Paper Titles

Reduction of Implantation-Induced Point Defects by Germanium Ions in n-Type 4H-SiC
p.347

Isothermal Treatment Effects on the Carbon Vacancy in 4H Silicon Carbide
p.351

Atomic-Scale Defects in Silicon Carbide for Quantum Sensing Applications
p.355

Structural Perfection of Silicon Carbide Crystals Grown on Profiled Seeds by Sublimation Method
p.359

Ab Initio Calculations of Absolute Surface Energies of Clean and Hydrogen Covered 3C-SiC(001), (110) and (111) Surfaces
p.363

Starting Point of Step-Bunching Defects on 4H-SiC Si-Face Substrates
p.367

Surface Orientation Dependence of SiC Oxidation Process Studied by In Situ Spectroscopic Ellipsometry
p.371

Tuning Optoelectronic Properties of 4H-SiC QDs Using -H, -OH and -F Surface Functionalisation
p.375

SiC Device Manufacturing: How Processing Impacts the Material and Device Properties
p.381

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Ab Initio Calculations of Absolute Surface Energies of Clean and Hydrogen Covered 3C-SiC(001), (110) and (111) Surfaces

Abstract:

The absolute surface energies of three major low index surfaces of cubic silicon carbide (3C-SiC) are determined by first-principles density functional theory calculations. Calculations show that among clean 3C-SiC surfaces the Si-terminated 3C-SiC(001)-(3x2) surface has the lowest energy. The second and third lowest energy surfaces are the Si-terminated 3C-SiC(111)-(√3x√3) surface and the nonreconstructed 3C-SiC(110) surface. Hydrogen passivation greatly reduces both the absolute surface energies of the low index 3C-SiC surfaces and the surface energy anisotropy. In particular, the surface energies of fully passivated 3C-SiC(110) and (111) surfaces become indistinguishable at hydrogen-rich deposition conditions.