Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping

Yoshitaka Umeno; Kuniaki Yagi; Hiroyuki Nagasawa

doi:10.4028/www.scientific.net/MSF.717-720.415

Paper Titles

Room Temperature Photoluminescence from 4H-SiC Epilayers: Non-Destructive Estimation of In-Grown Stacking Fault Density
p.399

Luminescence Imaging of Extended Defects in SiC via Hyperspectral Imaging
p.403

Low Temperature Photoluminescence Signature of Stacking Faults in 6H-SiC Epilayers Grown on Low Angle Off-Axis Substrates
p.407

Interaction of 6H-Type Stacking Faults with Threading Screw Dislocations in PVT-Grown 4H-SiC Single Crystals
p.411

Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping
p.415

On the Twin Boundary Propagation in (111) 3C-SiC Layers
p.419

Defect Structures at the Silicon/3C-SiC Interface
p.423

Electrically Detected Magnetic Resonance (EDMR) Studies of SiC-SiO₂ Interfaces
p.427

Definitive Identification of an Important 4H SiC MOSFET Interface/Near Interface Trap
p.433

HomeMaterials Science ForumMaterials Science Forum Vols. 717-720Ab Initio Calculation of Mechanical Properties of...

Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping

Abstract:

We carry out ab initio density functional theory calculations to investigate the fundamental mechanical properties of stacking faults in 3C-SiC, including the effect of stress and doping atoms (substitution of C by N or Si). Stress induced by stacking fault (SF) formation is quantitatively evaluated. Extrinsic SFs containing double and triple SiC layers are found to be slightly more stable than the single-layer extrinsic SF, supporting experimental observation. Effect of tensile or compressive stress on SF energies is found to be marginal. Neglecting the effect of local strain induced by doping, N doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si-rich SiC.