Abstract
The structural stability and the electronic properties of the SimCn graphyne-like monolayers with 18,18,24-graphyne type of structure have been systematically studied using a transferable and reliable semi-empirical Hamiltonian (referred as SCED–LCAO method). Three stable SimCn graphyne-like structures are obtained including the flat SiC and Si1C9 graphyne-like sheets and the slightly buckled Si2C8 graphyne-like sheet with a small buckling of 0.05Å. The co-existence of the sp and sp2 types of the hybridization between silicon and carbon atoms is found in these systems. The electronic properties of these systems are found to be highly dependent on the stoichiometry of C and Si elements. The flat SiC and Si1C9 graphyne-like monolayers have semi-conductor properties with the energy gap of 0.955eV and 0.689eV, respectively. The slightly buckled Si2C8 graphyne-like monolayer, on the other hand, behaves like a tiny gap material.
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