Interdistance Effects on Flat and Buckled Silicene Like-bilayers

3rd International Meeting on Silicene

Naji, S.^1,2 ; Khalil, B.^1 ; Labrim, H.^3 ; Bhihi, M.^1 ; Belhaj, A.^4 ; Benyoussef, A.^1,5,6 ; Lakhal, M.^1 ; Kenz, A El^1

LMPHE, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco^1

Department of Physics, Faculty of Science, Ibb University, Ibb, Yemen^2

Centre National de l'Energie, Des Sciences et des Techniques Nucléaires, Rabat, Morocco^3

Département de Physique, Faculté Polydisciplinaire, Université Sultan Moulay Slimane, Béni Mellal, Morocco^4

Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco^5

Hassan II Academy of Science and Technology, Rabat, Morocco^6

关键词: Bilayer systems;    Electronic transition;    Full potential local orbitals;    Inter distances;    Normal direction;    Numerical calculation;    Van der waals;    Vertical distances;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/491/1/012006/pdf
DOI  :  10.1088/1742-6596/491/1/012006

来源: IOP

【 摘 要 】

Using ab intio numerical calculations based on the all-electron full-potential local-orbital minimum-basis scheme FPLO9.00-34, we discuss the interdistance effect on the energy gap of two parallel layers of the silicone systems. The like- bilayer systems we dealt with here are relying on a dynamic monolayer of silicene located at distance d along the normal direction z forming with a static one a (AA) stacking arrangement. In particular, we investigate the effect of the dynamic layer by varying the distance d starting from a distance around the bond length of Van der Waals. More precisely, we consider the flat and two buckled geometries in (AA) arrangements. The flat geometry is associated with the usual (AA) configuration appearing in the pure graphene material. For buckled geometry, we can distinguish two configurations. The first one corresponds to the usual buckled configuration that keeps the same vertical distance between the two layers atoms while the remaining one is obtained by reversing one silicene layer. We show that the band gap can be opened by simply varying the distance, starting around a Van der Waals distance, between two parallel silicene for flat and buckled geometries due to an electronic transition of electrons living in pz orbital states. Furthermore, we study the stability between the buckled and the flat configuration in the mono and bilayer system.