Metastability of the boron-vacancy complex (C center) in silicon: A hybrid functional study Cecil Ouma and Walter Meyer Department of Physics, University of Pretoria. Outline. Background Defects and metastable defects B-V Centre Experimental DLTS Observed properties of the B-V centre
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Metastability of the boron-vacancy complex (C center) in silicon: A hybrid functional study Cecil Ouma and Walter MeyerDepartment of Physics, University of Pretoria
A fundamental understanding of defect properties is important in device engineering & applications
Stable defects have been and are extensively
Metastable defects provide an opportunity to test a variety of aspects of the capabilities of simulation techniques
Zangenberg et al. Appl. Phys. A 2005
DLTS after annealing at 215 K under
Configuration A: Zero bias
Configuration B: Reverse bias
DFT with LDA and GGA functionals has a number of successes, but:
DFT with hybrid potentials correctly predict band gaps.
Calculation of formation energies according to Zhang & Northrup.
Calculate thermodynamic transition levels from Fermi-level dependence.
Charge state: q=+1
Stable configuration: C2
High temperature Peaks
Two peaks observable
Charge state: q=-1
Stable configuration: C1
Low temperature Peaks
Only one peak observable
Configuration B C1
Configuration A C2