2010, pp 678-681

Research on Silicon Content and Structure Relationship of Amorphous Si-DLC Films by Molecular Dynamics Simulations

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Abstract

Molecular dynamics simulations with increased cutoff parameters in an empirical Tersoff potential have been used to predict the three-dimensional structures of amorphous Si-DLC films at different silicon contents ranging from 0 to 0.2. The structures for these solid amorphous systems were generated by melting a cubic cell with 1000 atoms, followed by rapid quenching from the liquid phase. The results show that the microstructures of Si-DLC films have changed greatly with the silicon content and density. Furthermore, the sp3/sp2 ratio increases with an increase in silicon content, and silicon atoms are almost surrounded by carbon atoms.