Grafin tabanlı malzemelerde kalınlıksal çesitlendirmeler ve ağ örgü delikleri: Manyetizma ve yük yoğunlaşması

In this thesis, we investigated the effects of vacancy and heterojunction formationon electronic and magnetic properties of graphene nanoribbons (GNRs)by using first principles pseudopotential plane wave method within Density FunctionalTheory. Graphene based materials are expected to be very important infuture technology. Through understanding of all the factors which influence theirphysical properties is essential. We have shown that electronic and magneticproperties of graphene nanoribbons can be affected by defect-induced itinerantstates. The band gaps of armchair nanoribbons can be modified by hydrogensaturated holes. Defects due to periodically repeating vacancies or divacanciesinduce metallization, as well as magnetization in non-magnetic semiconductingnanoribbons due to the spin-polarization of localdefect states. Antiferromagneticground state of semiconducting zigzag ribbons can change to ferrimagnetic stateupon creation of vacancy defects, which reconstruct and interact with edge states.Even more remarkable is that all these effects of vacancy defects are found to dependon their geometry and position relative to edges. We also predicted thatperiodically repeated junctions of graphene ribbons of different widths form multiplequantum well structures having confined states. These quantum structuresare unique, since both constituents of heterostructures are of the same material.The width as well as the band gap, for specific superlattices are modulated indirect space. Orientation of constituent nanoribbons, their widths, lengths andthe symmetry of thejunction are some of the crucial structural parameters to engineerelectronic properties of these systems. Our further studies on nanoribbonsand nanoribbon superlattices showed the strong dependence of band gaps andmagnetic moments on applied uniaxial stress. This thesis presents an extensivestudy of size modulation and defect formation on graphene nanoribbons.