Abstract:

The effect of incomplete sp 3 hybridization on the elastic properties and sound velocities of silicene–graphene sheet is studied by the mean of ab initio density functional theory. Uponhydrogenation, it is found that all the structures are stiffer with their high in-plane Youngmodulus compared to silicene. Moreover, their large Poisson ratios make them strongerand more incompressible than graphene. The examination of the polar plots shows a smallanisotropy for system with incomplete sp 3 hybridization. The propagation of both shear and compressional acoustic waves are mainly affected by the change in hybridization thatlargely reduces their values along the zigzag direction. The results of this work establishan issue of technological impact in nanomechanics.

Authors:

L.B. Drissi a, b , K. Sadki a

a LPHE, Modeling & Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco

b CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco

Keywords:

Silicene – graphene, Hydrogenation, Ab-initio calculations, Elastic constants, Mechanical stability, Sound velocities