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Literature Survey
Polytypes
3C-SiC
4H-SiC
Point defects
Vacancy
Silicon vacancy is a high-energy defect that can only be observed in heavily irradiated {SiC}\cite{Alfieri2012a} It is experimentally observed that silicon vacancies possess a peculiar high-spin configuration($S=\frac{3}{2}$) with three aligned spin resulting in a $-1$ charge state.[ref needed] ($\mathrm{O_{Si}}$)
A Jahn-Teller distortion of the silicon vacancy is not observed in any charge state.\cite{Torpo2001}
Large energy drop when transforming into the complex made of carbon vacancy and a carbon antisite ($\mathrm{V_cC_{Si}}$).[ref needed]
Carbon vacancy exists in the \(
substitutional oxygen at carbon site (O<sub>C</sub>) inContrary to the silicon vacancy, the carbon vacancy exhibits a strong Jahn-Teller effect.\cite{Torpo2001}
541.74452341Oxygen in 3C-SiC
Substitutional oxygen on the carbon site ($\mathrm{O_C}$) is electrically active. $\mathrm{O_C}$ is a double effective mass-like donor in {3C-SiC}, like sulfur in silicon. The one-electron level of the defect is at $E_c-0.2$~{eV}. $\mathrm{O_C}$ is an on-center defect with T$_d$ symmetry.
Single positive charge state no metastable state was found, so this is an on-center defect with T$_d$ symmetry. The Si-o distance is sligtly shorter than in the neutral state.
In the case of O$_C^{2+}$, the SI-O distance is further shortened but the geometry is essentially the same as for the neutral and the single positive defect.
The occupation levels of the $\mathrm{O_C}$ double donor are at $E\left(2+/+\right)=E_v+2.13$~{eV} and at $E\left(+/0\right)=E_v+2.09$~{eV}.
They are two metastable configurations for oxygen at the silicon site ($\mathrm{O_{Si}}$) in the neutral state. In both configuration there is a double occupied level in the gap at $E_v+0.1$ and at $+1.1$~{eV} for C$_{2v}$ and T$_d$, respectively. Therefore $\mathrm{O_{Si}}$ is a hyperdeep double donor (or rather a double hole trap).
Oxygen in 4H-SiC
Due to high formation energy of $\mathrm{O_{Si}}$ in {3C-SiC}, the \textbf{oxygen at silicon site} in {4H-SiC} was not investigated.
The formation energy of \textbf{oxygen at carbon site} ($\mathrm{O_{C}^0}$) is $1.8$~{eV} higher in {4H-SiC} than in {3C-SiC}, because of the one-electron donor level occupied by two electron is situated about 1.0~{eV} higher in {4H-SiC} than in {3C-SiC}.
The double occupied level is at $E_v+3.2$~{eV} (for the k site) [not an effective-mass-like one as in {3C-SiC}]. Possible charge states of $\mathrm{O_{C}}$ are ($2+$, with $C_{3v}$ symmetry), ($+$) and ($0$), both with $C_{1h}$ symmetry. The (2+/+) and (+/0) occupation levels at the k site are at $E_v+3.1$~{eV} and $E_v+3.2$~{eV}.
The diference between k and h site were examined only for $\mathrm{O_{C}^{2+}}$. The total energy was lower at the h site by 0.11~{eV} and the Si-O bond length were about the same.
Fluorine in SiC
None to resume?!
Chlorine in 3C-SiC
For spin-average calculations, both $\mathrm{Cl_C}$ and $\mathrm{Cl_{Si}}$ act as donors in their neutral state. $\mathrm{Cl_C}$ retains its initial $\mathrm{T_d}$ symmetry, $\mathrm{Cl_{Si}}$ lowers it from $\mathrm{T_d}$ to $\mathrm{C_{3v}}$.
[discuss energy formation differences.]
For spin-polarized calculations, $\mathrm{Cl_C}$ retains tetragonal symmetry, while $\mathrm{Cl_{Si}}$ lowers it to trigonal.substitutional oxygen at carbon site (O<sub>C</sub>) in
Regarding interstitials, $\mathrm{Cl_i}$ in $\mathrm{T_d}$ or in $\mathrm{O_h}$ both retained its symmetry. Energy-wise, they have very high $\mathrm{E_{form}}$ thus they are unlikely to occur.
In sum, it is found that vacancies arising after implantation, rather than $\mathrm{Cl}$, can be held responsible for carrier compensation in n-type {SiC}, while for p-type {SiC} the presence of a compensating center, such as the $\mathrm{Cl_CAl_{Si}}$ complex, can be put forwsubstitutional oxygen at carbon site (O<sub>C</sub>) inard.substitutional oxygen at carbon site (O<sub>C</sub>) in
Method
Convergency Tests
Energy Cut-off
| Ecut (eV) | FFT grid | Etotal (eV) | ΔE (eV) |
|---|---|---|---|
| 350 | 58x58x64 | -542.46690454 | +0.0000 |
| 400 | 62x62x68 | -542.40930972 | +0.0576 |
| 450 | 66x66x72 | -542.32762253 | +0.1393 |
| 500 | 68x68x76 | -542.22542586 | +0.2415 |
| 550 | 72x72x80 | -542.24431883 | +0.2223 |
| 600 | 74x74x84 | -542.25605694 | +0.2108 |
| Ecut (eV) | FFT grid | Etotal (eV) | ΔE (eV) |
|---|---|---|---|
| 350 | 58x58x64 | -538.17052187 | +0.0000 |
| 400 | 62x62x68 | -538.07438469 | +0.0961 |
| 450 | 66x66x72 | -537.98184250 | +0.1887 |
| 500 | 68x68x76 | -537.87645909 | +0.2941 |
| 550 | 72x72x80 | -537.89586716 | +0.2757 |
| 600 | 74x74x84 | -537.90935670 | +0.2612 |
| Ecut (eV) | FFT grid | Etotal (eV) | ΔE (eV) |
|---|---|---|---|
| 350 | 58x58x64 | -541.99735253 | +0.0000 |
| 400 | 62x62x68 | -541.90696915 | +0.0904 |
| 450 | 66x66x72 | -541.81475011 | +0.1826 |
| 500 | 68x68x76 | -541.71212207 | +0.2852 |
| 550 | 72x72x80 | -541.72749107 | +0.2699 |
| 600 | 74x74x84 | -541.74452341 | +0.2528 |
| Ecut (eV) | FFT grid | ΔEform (eV) |
|---|---|---|
| 350 | 58x58x64 | -3.7074 |
| 400 | 62x62x68 | -3.7009 |
| 450 | 66x66x72 | -3.6994 |
| 500 | 68x68x76 | -3.6952 |
| 550 | 72x72x80 | -3.6995 |
| 600 | 74x74x84 | -3.6962 |