X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=bdab50796cc6562a41bb5a73e6214312466b20a3;hb=436d4b8199d2411f366350bf57f6d138596adf77;hp=af7734047eff0d06850670497a49298244adf0e5;hpb=211290644b4302a3ebcedbdabc1684fa758d46be;p=lectures%2Flatex.git diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index af77340..bdab507 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1985,6 +1985,124 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \end{slide} +\begin{slide} + + {\large\bf\boldmath + Silicon point defects + } + + \begin{minipage}{3.2cm} + \underline{Vacancy} + \begin{itemize} + \item $E_{\text{f}}=3.63\text{ eV}$ + \end{itemize} + \includegraphics[width=3cm]{si_pd_vasp/vac_2333.eps}\\ + \underline{\hkl<1 1 0> interstitial} + \begin{itemize} + \item $E_{\text{f}}=3.39\text{ eV}$ + \end{itemize} + \includegraphics[width=3cm]{si_pd_vasp/110_2333.eps} + \end{minipage} + \begin{minipage}{4.5cm} + \begin{center} + \includegraphics[height=8cm]{si_pd_vasp/vac_2333_ksl.ps}\\ + {\scriptsize Vacancy} + \end{center} + \end{minipage} + \begin{minipage}{4.5cm} + \begin{center} + \includegraphics[height=8cm]{si_pd_vasp/110_2333_ksl.ps} + {\scriptsize \hkl<1 1 0> interstitial} + \end{center} + \end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Silicon point defects + } + + \begin{minipage}{3.1cm} + \underline{Hexagonal} + \begin{itemize} + \item $E_{\text{f}}=3.42\text{ eV}$ + \end{itemize} + \includegraphics[width=3cm]{si_pd_vasp/hex_2333.eps}\\ + \underline{Tetrahedral} + \begin{itemize} + \item $E_{\text{f}}=3.77\text{ eV}$ + \end{itemize} + \includegraphics[width=3cm]{si_pd_vasp/tet_2333.eps} + \end{minipage} + \begin{minipage}{3.7cm} + \begin{center} + \includegraphics[height=8cm]{si_pd_vasp/hex_2333_ksl.ps}\\ + {\scriptsize Hexagonal} + \end{center} + \end{minipage} + \begin{minipage}{3.7cm} + \begin{center} + \includegraphics[height=8cm]{si_pd_vasp/tet_2333_ksl.ps} + {\scriptsize Tetrahedral} + \end{center} + \end{minipage} + \begin{minipage}[c]{0.1cm} + \hfill + \end{minipage} + \begin{minipage}[c]{1.9cm} +{\tiny +\underline{Energy - Occup.}\\ +5.5063 - 0.32840\\ +5.5064 - 0.32793\\ +5.5064 - 0.32764\\ +5.5777 - 0.00691\\ +5.5777 - 0.00691\\ +5.6031 - 0.00074\\ +5.6031 - 0.00074\\ +5.6035 - 0.00071\\ +5.6357 - 0.00002\\ +5.6453 - 0.00001\\ +5.6453 - 0.00001 +} + \end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + Carbon point defects in silicon + } + + \begin{minipage}{3.2cm} + \underline{C substitutional} + \begin{itemize} + \item $E_{\text{f}}=1.39\text{ eV}$ + \end{itemize} + \includegraphics[width=3cm]{c_pd_vasp/sub_2333.eps}\\ + \underline{\hkl<1 0 0> interstitial} + \begin{itemize} + \item $E_{\text{f}}=3.15\text{ eV}$ + \end{itemize} + \includegraphics[width=3cm]{c_pd_vasp/100_2333.eps} + \end{minipage} + \begin{minipage}{4.5cm} + \begin{center} + \includegraphics[height=8cm]{c_pd_vasp/sub_2333_ksl.ps}\\ + {\scriptsize C substitutional} + \end{center} + \end{minipage} + \begin{minipage}{4.5cm} + \begin{center} + \includegraphics[height=8cm]{c_pd_vasp/100_2333_ksl.ps} + {\scriptsize \hkl<1 0 0> interstitial} + \end{center} + \end{minipage} + +\end{slide} + \begin{slide} {\large\bf\boldmath @@ -2078,6 +2196,73 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \end{slide} +\begin{slide} + + {\large\bf\boldmath + Combination of defects + } + + \begin{tabular}{|l|l|l|l|} + \hline + & 2 & 3 & 4 \\ + \hline +\hkl<0 0 -1> & 6.23 & 5.16 & 6.23 \\ + \hline +\hkl<0 0 1> & 6.64 & 6.31 & ... \\ + \hline +\hkl<1 0 0> & 4.06 & 6.13 & ... \\ + \hline +\hkl<-1 0 0> & as \hkl<0 -1 0> & 4.41 & ... \\ + \hline +\hkl<0 1 0> & as \hkl<1 0 0> & 5.95 & as \hkl<-1 0 0> \\ + \hline +\hkl<0 -1 0> & 3.92 & ... & as \hkl<1 0 0>\\ + \hline + \end{tabular} + +\end{slide} + +\begin{slide} + + {\large\bf + Brainstorming: Point defects in Si (as grown and as implanted) + } + + \small + + Supercell size: $2$ - $2000 \cdot 10^{-21}\text{ cm}^3$ + + \underline{After crystal growth} + \begin{itemize} + \item Si point defects at $450\, ^{\circ}\text{C}$ + \begin{itemize} + \item Interstitials: + \item Vacancies: + \end{itemize} + \item C impurities: $10^{17}\text{ cm}^{-3}$\\ + $\Rightarrow$ $10^{-4}$ -- $10^{-1}$ per sc + $\rightarrow$ neglected in simulations + \end{itemize} + + \underline{After/during implantation} + \begin{itemize} + \item Si point defects\\ + $E_{\text{d}}^{\text{av}}=35\text{ eV}$, + $D_{\text{imp}}=1\text{ -- }4 \cdot 10^{17}\text{ cm }^{-2}$, + $d_{\text{sc}}=3\text{ -- }30\cdot 4.38\text { \AA}$, + $A=(3\text{ -- }30\text{ \AA})^2$,\\ + Amount of collisions with $\Delta E > E_{\text{d}}$ + in depth region $[h,h+d_{\text{sc}}]$: $n=$ .. (SRIM)\\ + $\Rightarrow N_{\text{FP}}=nAD$ + \item C point defects + \begin{itemize} + \item Substitutional C: ... + \item Intesrtitial C: ... + \end{itemize} + \end{itemize} + +\end{slide} + \begin{slide} {\large\bf @@ -2143,9 +2328,17 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ Molecular dynamics simulations (VASP) } - 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$ + 1 C atom in $3\times 3\times 3$ Type 2 supercell at $900\,^{\circ}\text{C}$\\\\ - in progress ... + Video \href{../video/md_01c_2333si_900_vasp.avi}{$\rhd_{\text{local}}$ } $|$ + \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/md_01c_2333si_900_vasp.avi}{$\rhd_{\text{remote url}}$}\\\\ + + \begin{itemize} + \item Inserted C becomes a \hkl<0 0 1> interstitial after a few femto-seconds + \item {\color{red}There is a non-zero total momentum!} + \item Migration of the C atom not observed + \item C \hkl<0 0 1> configuration persists + \end{itemize} \end{slide}