Integration of graphene on silicon-based nanostructures is crucial in advancing graphene based nanoelectronic device technologies. The present paper provides a new insight on the combined effect of graphene structure and silicon (001) substrate on their two-dimensional anisotropic interface. Molecular dynamics simulations involving the sub-nanoscale interface reveal a most favourable set of temperature independent orientations of the monolayer graphene sheet with an angle of ∽15° between its armchair direction and  axis of the silicon substrate. While computing the favorable stable orientations, both the translation and the rotational vibrations of graphene are included. The possible interactions between the graphene atoms and the silicon atoms are identified from their coordination. Graphene sheet shows maximum bonding density with bond length 0.195 nm and minimum bond energy when interfaced with silicon substrate at 15° orientation. Local deformation analysis reveals probability distribution with maximum strain levels of 0.134, 0.047 and 0.029 for 900 K, 300 K and 100 K, respectively in silicon surface for 15° oriented graphene whereas the maximum probable strain in graphene is about 0.041 irrespective of temperature. Silicon–silicon dimer formation is changed due to silicon–carbon bonding. These results may help further in band structure engineering of silicon–graphene lattice.
B. Javvaji, Shenoy, B. Maithry, D Mahapatra, R., Abhilash Ravikumar, Hegde, G. M., and Rizwan, M. R., “Stable configurations of graphene on silicon”, Applied Surface Science , vol. 414, 31 , pp. 25-33, 2017.