Modelling of an ultra-thin silicatene/silicon-carbide hybrid film

Abstract

Recently, a well-ordered silicatene/silicon-carbide hybrid thin-film supported on Ru(0 0 0 1) has been reported (2015 Surf. Sci. 632 9–13). The thin-film consist of a monolayer of corner sharing (SiO4)-tetrahedra on top of a (Si2C3) monolayer supported on the Ru(0 0 0 1) surface. This silicatene/silicon-carbide hybrid system may exhibit interesting properties for nano-technological applications and represents another example of a 2D material. We explore the physical and chemical properties of the silicatene/silicon-carbide thin-film using DFT and compare the vibrational spectra with existing experimental data. The characteristics of the silicatene/silicon-carbide hybrid system are compared with those of the bilayer-silicatene (pure SiO2 film). We found large differences in the adsorption modes of the two thin-films on the Ru(0 0 0 1) support. Whereas the bilayer-silicatene physisorbs on the Ru(0 0 0 1) surface, the silicatene/silicon-carbide layer binds via chemisorption. The chemical properties of the two thin-films were probed by adsorption of H atoms at various positions, as well as by Al-doping and the formation of hydroxyl groups (Al–OH). These results show that despite the similar structure of the top layer and the identical metal support (Ru), the mixed silicatene/silicon-carbide system behaves quite differently from the pure silica two-layer counterpart.