Browsing by Author "Cahangirov, Seymur"

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Open Access
Frictional and vibrational properties of nanostructures
(2012) Cahangirov, Seymur
Frictional and vibrational properties of low-dimensional nanostructures have been investigated using the state-of-the-art ab-initio calculations. Stringent test of stability based on calculation of phonon dispersions have been performed for various materials having important potential applications in nanoscience and nanotechnology. Silicene, a counterpart of graphene composed of silicon atoms, is one of such materials with its suitability to well established silicon technology together with eccentric electronic structure due to its honeycomb symmetry. Vibrational spectrum of silicene is found to be exempt from imaginary frequencies upon the puckering of atoms in adjacent sublattices while preserving the symmetry necessary for occurrence of massless Dirac Fermions. Analyses of vibrational properties of silicene nanoribbons and carbon atomic chains revealed new interesting physics like fourth acoustical mode and long-ranged interactions due to Friedel oscillations. Basic concepts of friction science like dissipation phenomena, adiabatic and sudden processes together with several simple models of friction have been summarized. A new method for calculation of corrugation potential between layered lubricants under constant loading pressure is introduced. Transition from stickslip to continuous sliding regime is quantified through definition of frictional figure of merit for layered lubricants. Using this measure tungsten oxide is proposed as an oxidation resistant material which can outperform molybdenum disulfide as a superlubricant. It was found that, the corrugation strengths of graphene layers sandwiched between Ni slabs decrease as the number of layers increase.
Open Access
Predictions of single-layer honeycomb structures from first principles
(Cambridge University Press, 2017) Çıracı, Salim; Cahangirov, Seymur; Avouris, P.; Heinz, T. F.; Low, T.
Open Access
Size and composition modulated superlattices of silicon based nanowires
(2008) Cahangirov, Seymur
Mechanical properties, atomic and energy band structures of bare and hydrogen passivated SinGen nanowire superlattices have been investigated by using firstprinciples pseudopotential plane wave method. Undoped, tetrahedral Si and Ge nanowire segments join pseudomorphically and can form superlattice with atomically sharp interface. Upon heterostructure formation, superlattice electronic states form subbands in momentum space. Band lineups of Si and Ge zones result in multiple quantum wells, where specific states at the band edges and in band continua are confined. The electronic structure of the nanowire superlattice depends on the length and cross section geometry of constituent Si and Ge segments. Also we showed that hydrogen saturated silicon nanowires of different diameters having different band gaps can form stable junctions. Superlattices formed by the periodically repeated junctions of silicon nanowire segments having different lengths and diameters exhibit electronic states which can be confined in regions having either narrow or wide parts of superlattice. A point defect, such as a missing atom or substitutional impurities with localized states near band edges can make modulation doping possible. Since bare Si and Ge nanowires are metallic and the band gaps of hydrogenated ones varies with the diameter, these superlattices offer numerous options for multiple quantum well devices with their leads made from the constituent metallic nanowires. Finally, we have considered the junction between bare and hydrogenated nanowires to realise metalsemiconductor heterostructure. We have treated this heterostructure within the supercell geometry and deduced the formation of Schottky barrier. We have shown that Si and Ge nanowires can bring about a novel concept in nanocircuit, where interconnects, devices etc are produced on a single rode.