Theoretical study of stability, electronic properties and strain effects in hybrid bilayers

We have investigated, using first-principles calculations, the energetic and electronic properties of bilayer composed of two hybrid monolayers with different geometries. The calculations were performed by means of the VDW-DF approximation for the exchange-correlation functional. We also analyze the effects of strain on the stability and electronic properties of the bilayers, from which we conclude that the structures with Bernal stacking are most stable when compared to the others and that the interlayer interaction tends to decrease the energy gap. It is also shown that the compressible strain can open the energy gap, which makes possible the application of such compounds in electronic devices at the nanoscale.