X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fthesis%2Fsummary_outlook.tex;h=dd01f148627f9544c62a16982fcae63112f829ae;hp=4155b41a660654064998c657a4acbd0d4e4d9de7;hb=a864a19fba9f7dca4340934edc60907462bff4e9;hpb=5af76e67ab84839ec340100db9327db2cd997bc7

diff --git a/posic/thesis/summary_outlook.tex b/posic/thesis/summary_outlook.tex
index 4155b41..dd01f14 100644
--- a/posic/thesis/summary_outlook.tex
+++ b/posic/thesis/summary_outlook.tex
@@ -1,2 +1,41 @@
-\chapter{Summary and Outlook}
+\chapter{Summary and conclusions}
+\label{chapter:summary}
+
+In a short review of the C/Si compound and the fabrication of the technologically promising semiconductor SiC by IBS, two controversial assumptions of the precipitation mechanism of 3C-SiC in c-Si are elaborated.
+To solve this controversy and contribute to the understanding of SiC precipitation in c-Si, a series of atomistic simulations is carried out.
+In the first part, intrinsic and C related point defects in c-Si as well as some selected diffusion processes of the C defect are investigated by means of first-principles quatum-mechanical calculations based on DFT and classical potential calculations employing a Tersoff-like analytical bond order potential.
+Shortcomings of the computationally efficient though less accurate classical potential approach compared to the quantum-mechanical treatment are revealed.
+The study proceeds investigating combinations of defect structures and related diffusion processes exclusively by the first-principles method.
+The applicability of the utilized bond order potential for subsequent MD simulations is discussed.
+Conclusions on the precipitation based on the DFT results are drawn.
+In the second part, classical potential MD simulations are performed, which try to directly reproduce the precipitation.
+Next to the shortcomings of the potential, quirks inherent to MD are discussed and a workaround is proposed.
+Although direct formation of SiC fails to appear, the results suggest a mechanism of precipitation, which is consistent with previous quantum-mechanical conclusions as well as experimental findings.
+
+Obtained results 
+
+
+
+
+Experimental studies revealed increased implantation temperatures to be more efficient than postannealing methods for the formation of topotactically aligned precipitates \cite{kimura82,eichhorn02}.
+In particular, restructuring of strong C-C bonds is affected \cite{deguchi92}, which preferentially arise if additional kinetic energy provided by an increase of the implantation temperature is missing to accelerate or even enable atomic rearrangements.
+This is assumed to be related to the problem of slow structural evolution encountered in the high C concentration simulations due to the insertion of high amounts of C into a small volume within a short period of time resulting in essentially no time for the system to rearrange.
+% rt implantation + annealing
+Implantations of an understoichiometric dose at room temperature followed by thermal annealing results in small spherical sized C$_{\text{i}}$ agglomerates at temperatures below \unit[700]{$^{\circ}$C} and SiC precipitates of the same size at temperatures above \unit[700]{$^{\circ}$C} \cite{werner96}.
+Since, however, the implantation temperature is considered more efficient than the postannealing temperature, SiC precipitates are expected -- and indeed are observed for as-implanted samples \cite{lindner99,lindner01} -- in implantations performed at \unit[450]{$^{\circ}$C}.
+Implanted C is therefore expected to occupy substitutionally usual Si lattice sites right from the start.
+
+Thus, we propose an increased participation of C$_{\text{s}}$ already in the initial stages of the implantation process at temperatures above \unit[450]{$^{\circ}$C}, the temperature most applicable for the formation of SiC layers of high crystalline quality and topotactical alignment\cite{lindner99}.
+Thermally activated, C$_{\text{i}}$ is enabled to turn into C$_{\text{s}}$ accompanied by Si$_{\text{i}}$.
+The associated emission of Si$_{\text{i}}$ is needed for several reasons.
+For the agglomeration and rearrangement of C, Si$_{\text{i}}$ is needed to turn C$_{\text{s}}$ into highly mobile C$_{\text{i}}$ again.
+Since the conversion of a coherent SiC structure, i.e. C$_{\text{s}}$ occupying the Si lattice sites of one of the two fcc lattices that build up the c-Si diamond lattice, into incoherent SiC is accompanied by a reduction in volume, large amounts of strain are assumed to reside in the coherent as well as at the surface of the incoherent structure.
+Si$_{\text{i}}$ serves either as a supply of Si atoms needed in the surrounding of the contracted precipitates or as an interstitial defect minimizing the emerging strain energy of a coherent precipitate.
+The latter has been directly identified in the present simulation study, i.e. structures of two C$_{\text{s}}$ atoms and Si$_{\text{i}}$ located in the vicinity.
+
+It is, thus, concluded that precipitation occurs by successive agglomeration of C$_{\text{s}}$ as already proposed by Nejim et~al.\cite{nejim95}.
+This agrees well with a previous ab initio study on defects in C implanted Si\cite{zirkelbach11a}, which showed C$_{\text{s}}$ to occur in all probability.
+However, agglomeration and rearrangement is enabled by mobile C$_{\text{i}}$, which has to be present at the same time and is formed by recombination of C$_{\text{s}}$ and Si$_{\text{i}}$.
+In contrast to assumptions of an abrupt precipitation of an agglomerate of C$_{\text{i}}$\cite{werner96,werner97,eichhorn99,lindner99_2,koegler03}, however, structural evolution is believed to occur by a successive occupation of usual Si lattice sites with substitutional C.
+This mechanism satisfies the experimentally observed alignment of the \hkl(h k l) planes of the precipitate and the substrate, whereas there is no obvious reason for the topotactic orientation of an agglomerate consisting exclusively of C-Si dimers, which would necessarily involve a much more profound change in structure for the transition into SiC.