Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article Citation - WoS: 21Citation - Scopus: 22First-Principle Phonon Transport Properties of Nanoscale Graphene Grain Boundaries(John Wiley and Sons Inc., 2018) Sandonas, Leonardo Medrano; Sevinçli, Haldun; Gutierrez, Rafael; Cuniberti, Gianaurelio; 03.09. Department of Materials Science and Engineering; 03. Faculty of Engineering; 01. Izmir Institute of TechnologyThe integrity of phonon transport properties of large graphene (linear and curved) grain boundaries (GBs) is investigated under the influence of structural and dynamical disorder. To do this, density functional tight-binding (DFTB) method is combined with atomistic Green's function technique. The results show that curved GBs have lower thermal conductance than linear GBs. Its magnitude depends on the length of the curvature and out-of-plane structural distortions at the boundary, having stronger influence the latter one. Moreover, it is found that by increasing the defects at the boundary, the transport properties can strongly be reduced in comparison to the effect produced by heating up the boundary region. This is due to the large reduction of the phonon transmission for in-plane and out-of-plane vibrational modes after increasing the structural disorder in the GBs.Article Citation - WoS: 26Citation - Scopus: 26Theory of Optical Properties of Graphene Quantum Dots(John Wiley and Sons Inc., 2016) Özfidan, Işıl; Güçlü, Alev Devrim; Korkusinski, Marek; Hawrylak, Pawel; 04.05. Department of Pyhsics; 04. Faculty of Science; 01. Izmir Institute of TechnologyWe present here a theory of the optical properties of graphene quantum dots (GQDs) with tunable band gaps by lateral size confinement, from UV to THz. Starting from the Hartree-Fock ground state, we construct the correlated many-body ground and excited states of GQDs as a linear combination of a finite number of electron-hole pair excitations. We discuss the evolution of the band gap with size and its renormalization by self-energy and excitonic effects. We calculate and analyze the dipole moments of graphene quantum dots that possess a degenerate valence and conduction band edge, and construct a characteristic exciton and biexciton spectrum. We find an exciton band consisting of a pair of robust, spin singlet bright exciton states and a band of dark, spin singlet and spin triplet, exciton states at lower energies. We predict a characteristic band of biexciton levels at the band edge, discuss the Auger processes and identify a biexciton-exciton cascade. Our theoretical results are compared with experimental linear absorption and non-linear transient absorption spectra of colloidal GQDs. We next discuss the optical properties of triangular GQDs with zigzag edges whose magnetic moment can be controlled by gates. The control over the magnetic moment through carrier density manipulation results in optical spin blockade and gate tunable optical properties over a wide range of photon energies.Article Citation - WoS: 8Citation - Scopus: 9Sublattice Engineering and Voltage Control of Magnetism in Triangular Single and Bi-Layer Graphene Quantum Dots(John Wiley and Sons Inc., 2016) Güçlü, Alev Devrim; Güçlü, Alev Devrim; Potasz, P.; Hawrylak, Pawel; 04.05. Department of Pyhsics; 04. Faculty of Science; 01. Izmir Institute of TechnologyWhen a Dirac electron is confined to a triangular graphene quantum dot with zigzag edges, its low-energy spectrum collapses to a shell of degenerate states at the Fermi level leading to a magnetized edge. The shell degeneracy and the total magnetization are proportional to the edge size and can be made macroscopic. In this review, we start with a general discussion of magnetic properties of graphene structures and its relation to broken sublattice symmetry. Then, we discuss single electronic properties of single and bilayer triangular graphene quantum dots, focusing on the nature of edge states. Finally, we investigate the role of electronic correlations in determining the nature of ground state and excitation spectra of triangular graphene quantum dots as a function of dot size and filling fraction of the shell of zero-energy states. The interactions are treated by a combination of tight-binding, Hartree-Fock and configuration interaction methods. We show that the spin polarization of the triangular graphene quantum dots can be controlled through gating, i.e., by adding or removing electrons. In bilayer graphene dots, the relative filling of edge states in each layer and the magnetization can be tuned down to single localized spin using an external vertical electrical field.Article Citation - WoS: 14Citation - Scopus: 14Formation and Diffusion Characteristics of Pt Clusters on Graphene, 1h-Mos2 and 1t-Tas2(John Wiley and Sons Inc., 2014) Özaydın, H. Duygu; Şahin, Hasan; Şahin, Hasan; Peeters, François M.; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyMany experiments have revealed that the surfaces of graphene and graphene-like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate theoretically the adsorption, diffusion and magnetic properties of Pt clusters on three different two-dimensional atomic crystals using first principles density functional theory. We found that monolayers of graphene, molybdenum disulfide (1H-MoS2) and tantalum disulfide (1T-TaS2) provide different nucleation characteristics for Pt cluster formation. At low temperatures, while the bridge site is the most favorable site where the growth of a Pt cluster starts on graphene, top-Mo and top-Ta sites are preferred on 1H-MoS2 and 1T-TaS2, respectively. Ground state structures and magnetic properties of Ptn clusters (n = 2,3,4) on three different monolayer crystal structures are obtained. We found that the formation of Pt2 dimer and a triangle-shaped Pt3 cluster perpendicular to the surface are favored over the three different surfaces. While bent rhombus shaped Pt4 is formed on graphene, the formation of tetrahedral shaped clusters are more favorable on 1H-MoS2 and 1T-TaS2. Our study of the formation of Ptn clusters on three different monolayers provides a gateway for further exploration of nanocluster formations on various surfaces.