7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations
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Abstract
Using four distinct configurations of the boron-vacancy (BV) complex in silicon, we investigate the experimentally observed defect metastability of the BV complex in silicon using the HSE06 hybrid functional within the density functional theory formalism. We identify the experimentally observed metastable configurations of the defect complex when the substitutional boron is in the nearest neighbor position with respect to silicon vacancy and when the two defects are in the next (second) nearest neighbor position with respect to each other. The next (second) nearest neighbor position consists of two configurations that almost degenerate with C1 and C1h symmetry.
Abstract
Using four distinct configurations of the boron-vacancy (BV) complex in silicon, we investigate the experimentally observed defect metastability of the BV complex in silicon using the HSE06 hybrid functional within the density functional theory formalism. We identify the experimentally observed metastable configurations of the defect complex when the substitutional boron is in the nearest neighbor position with respect to silicon vacancy and when the two defects are in the next (second) nearest neighbor position with respect to each other. The next (second) nearest neighbor position consists of two configurations that almost degenerate with C1 and C1h symmetry.
Chapters in this book
- Frontmatter I
- Preface V
- Contents VII
- List of Contributing authors XIII
- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach 1
- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus 19
- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds 33
- 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach 49
- 5. A DFT perspective analysis of optical properties of defected germanene mono-layer 65
- 6. DFT studies on storage and adsorption capacities of gases on MOFs 83
- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations 113
- 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods 123
- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? 135
- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers 147
- 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods 193
- Index 229
Chapters in this book
- Frontmatter I
- Preface V
- Contents VII
- List of Contributing authors XIII
- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach 1
- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus 19
- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds 33
- 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach 49
- 5. A DFT perspective analysis of optical properties of defected germanene mono-layer 65
- 6. DFT studies on storage and adsorption capacities of gases on MOFs 83
- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations 113
- 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods 123
- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? 135
- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers 147
- 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods 193
- Index 229
