+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.
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+Obtained results
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projects / lectures / latex.git / blobdiff