چكيده به لاتين
In this thesis, the electronic and magnetic properties of zigzag silicene nanoribbon in two different cases, are carried out within the Density Functional Theory framework as implemented in Quantum Espresso smiulation package using the Generalized Gradient Approximation(GGA).
Firstly, the zigzag silicene nanoribbon has been edge-functionalized with Nitrogen and then by altering the percentage and place of Nitrogen atoms, electronic and magnetic properties of this have been discussed in three different cases.
Secondly, we study the effect of adsorption of Cu on electronic and magnetic properties of zigzaf silicene nanoribbon. In this section, the most favorable site for adsorption of Cu on ZSiNR along the width has been found. The hallow site at the edge is the most stable site.
In order to study the magnetic properties, we performed spin-polarized calculation. Our results show that the ferromagnetic state has the lowest energy compared to the non-magnetic state for ZSiNR-Cu.
Thirdly, the possible diffusion path between two lattice points is discussed in detail. This calculations is based on Nudge Elastic Band (NEB) theory. The diffusion path analysis shows that, Cu atom has to overcome an energy barrier (~0.6eV) to immigrate to the most stable site.
Finally, in order to checking the stability of this structure, binding energy of the ZSiNR in the presence of Cu has been calculated.
Keywords: Density Functional Theory-ZSiNR-electronic-magnetic-Cu
