چكيده به لاتين
Graphene, the thinnest possible material for constructing micro- or nanomembranes, has drawn a lot of attention to itself in the recent decade. Today, it is a common belief that with fully functionalized graphene nanoribbons, nano electronics could make a giant leap forward. So it is a necessity to dedicate more time and resources to study them furthermore.
In this thesis, density functional theory (DFT) calculations have been performed for structure calculations using SIESTA computational code and Non-equilibrium Green’s Function (NEGF) technique is employed by using TranSIESTA code to study the effects of monovacancy defects on electronic transport properties of zigzag graphene nanoribbons (ZGNRs).
In these calculations, systems were geometrically optimized by SIESTA, and GGA (PBE) method has been applied for its high accuracy. The calculation method deals with the finite bias voltage in a fully self-consistent manner and treats both the semi-infinite electrodes and the scattering region with the same details.
