Carbon supersaturation and high density of twin lamellae influence the physical properties of multi-crystalline Si and restrict its applicability as a material in photovoltaics. To understand, e.g., the resulting structural modifications and the stress relief, the C incorporation in Si had to be investigated by total energy minimization using molecular dynamics simulations either at ab initio level or applying classical methods with empirical potentials. The relaxed structure models supported the interpretation of transmission electron micrographs by contrast simulations and thus the analysis of C incorporation at twins or elsewhere.

Carbon at Si(111)-Twins - TEM Analysis Supported by Molecular Dynamics Structure Relaxations. K.Scheerschmidt, M.Werner: Physica Status Solidi A, 2005, 202[12], 2368-75