Browsing by Subject "Crystal structure"

Now showing 1 - 20 of 50

Open Access
Ab-initio electron transport calculations of carbon based string structures
(American Physical Society, 2004) Tongay, S.; Senger, R. T.; Dag, S.; Çıracı, Salim
The new stable structures of carbon-based strings and their unusual electronic transport properties were discussed. Total energy and electronic structure calculations using first principles pseudopotential plane wave method within density functional theory (DFT) and supercell geometries were also carried out. It was found that carbon chains were suitable for structural and chemical functionalizations because of their flexibility. These carbon chains also form stable ring, helix, grid and network structures. The results show that the double covalent bonding of carbon atoms underlies their unusual chemical, mechanical and transport properties and carbon chains can form stable string structures with impressive physical properties.
Open Access
Accurate method for obtaining band gaps in conducting polymers using a DFT/hybrid approach
(American Chemical Society, 1998) Salzner, U.; Pickup, P. G.; Poirier, R. A.; Lagowski, J. B.
DFT calculations on a series of oligomers have been used to estimate band gaps, ionization potentials, electron affinities, and bandwidths for polyacetylene, polythiophene, polypyrrole, polythiazole, and a thiophene - thiazole copolymer. Using a slightly modified hybrid functional, we obtain band gaps within 0.1 eV of experimental solid-state values Calculated bond lengths and bond angles for the central ring of sexithiophene differ by less than 0.026 Å and 0.7° from those of the sexithiopnene crystal structure. IPs and EAs are overestimated by up to 0.77 eV compared to experimental bulk values. Extrapolated bandwidths agree reasonably well with bandwidths from band structure calculations.
Open Access
Anisotropic electronic, mechanical, and optical properties of monolayer WTe2
(American Institute of Physics Inc., 2016) Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F. M.
Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (Td phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the Td phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G0W0 calculations, we predict that the absorption spectrum of Td-WTe2 monolayer is strongly direction dependent and tunable by tensile strain.
Open Access
Band gap and optical transmission in the Fibonacci type one-dimensional A5B6C7 based photonic crystals
(Wiley-VCH Verlag, 2015) Simsek S.; Koc, H.; Palaz S.; Oltulu, O.; Mamedov, A. M.; Özbay, Ekmel
In this work, we present an investigation of the optical properties and band structure calculations for the photonic crystal structures (PCs) based on one-dimensional (1D) photonic crystal. Here we use 1D A5B6C7(A:Sb; B:S,Se; C:I) based layers in air background. We have theoretically calculated photonic band structure and optical properties of A5B6C7(A:Sb; B:S,Se; C:I) based PCs. In our simulation, we employed the finite-difference time domain (FDTD) technique and the plane wave expansion method (PWE) which implies the solution of Maxwell equations with centered finite-difference expressions for the space and time derivatives. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Open Access
Band gap structure of elliptic rods in water for a 2D phononic crystal
(Springer Verlag, 2017) Oltulu, O.; Mamedov, A. M.; Özbay, Ekmel
The propagation of acoustic waves in two-dimensional sonic crystals (SC) is studied theoretically. Effects of elliptical rod orientations on the acoustic band gaps in periodic arrays of rigid solid rods embedded in a polar liquid are investigated. We have found that the pass bands and forbidden bands of the sonic crystals can be changed by utilizing the rotational anisotropy of the structure factor at different rotation angles of the scatterers. The plane wave expansion (PWE) method is used to calculate the band structure. The variation of the absolute band gap was also investigated as a function of any filling fraction at a fixed orientation of the elliptical columns. The gap-tuning effect can be controlled by the rotational asymmetry and eccentricity of the scatterers.
Open Access
BilKristal 4.0: A tool for crystal parameters extraction and defect quantification
(Elsevier, 2015) Okuyan, E.; Okuyan, C.
In this paper, we present a revised version of BilKristal 3.0 tool. Raycast screenshot functionality is added to provide improved visual analysis. We added atomic distance analysis functionality to assess crystalline defects. We improved visualization capabilities by adding high level cut function definitions. Discovered bugs are fixed and small performance optimizations are made. © 2015 Elsevier B.V. All rights reserved.
Open Access
Crystal structure of rac-3-hydroxy-2-(p-tolyl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-1-one
(International Union of Crystallography, 2015) Aslantaş, M.; Çelik, C.; Çelik Ö.; Karayel, A.; Stoeckli-Evans H.
In the title compound, C16H17NO2, the cyclohexene ring adopts a boat conformation, and the five-membered rings have envelope conformations with the bridging atom as the flap. Their mean planes are oriented at a dihedral angle of 86.51 (7)°. The molecular structure is stabilized by a short intramolecular C - H⋯O contact. In the crystal, molecules are linked by O - H⋯O hydrogen bonds forming chains propagating along [100]. The chains are linked by C - H⋯π interactions, forming slabs parallel to (001).
Open Access
Effect of milling time on the structure, micro-hardness, and thermal behavior of amorphous/nanocrystalline TiNiCu shape memory alloys developed by mechanical alloying
(Elsevier Ltd, 2014) Alijani F.; Amini, R.; Ghaffari, M.; Alizadeh, M.; Okyay, Ali Kemal
In the present paper, the effect of milling process on the chemical composition, structure, microhardness, and thermal behavior of Ti-41Ni-9Cu compounds developed by mechanical alloying was evaluated. The structural characteristic of the alloyed powders was evaluated by X-ray diffraction (XRD). The chemical composition homogeneity and the powder morphology and size were studied by scanning electron microscopy coupled with electron dispersive X-ray spectroscopy. Moreover, the Vickers micro-indentation hardness of the powders milled for different milling times was determined. Finally, the thermal behavior of the as-milled powders was studied by differential scanning calorimetery. According to the results, at the initial stages of milling (typically 0-12. h), the structure consisted of a Ni solid solution and amorphous phase, and by the milling evolution, nanocrystalline martensite (B19') and austenite (B2) phases were initially formed from the initial materials and then from the amorphous phase. It was found that by the milling development, the composition uniformity is increased, the inter-layer thickness is reduced, and the powders microhardness is initially increased, then reduced, and afterward re-increased. It was also realized that the thermal behavior of the alloyed powders and the structure of heat treated samples is considerably affected by the milling time.
Open Access
Effect of reactor pressure on optical and electrical properties of InN films grown by high-pressure chemical vapor deposition
(Wiley - V C H Verlag GmbH & Co. KGaA, 2015) Alevli, M.; Gungor, N.; Alkis, S.; Ozgit Akgun, C.; Donmez, I.; Okyay, Ali Kemal; Gamage, S.; Senevirathna, I.; Dietz, N.; Bıyıklı, Necmi
The influences of reactor pressure on the stoichiometry, free carrier concentration, IR and Hall determined mobility, effective optical band edge, and optical phonon modes of HPCVD grown InN films have been analysed and are reported. The In 3d, and N 1s XPS spectra results revealed In-N and N-In bonding states as well as small concentrations of In-O and N-O bonds, respectively in all samples. InN layers grown at 1 bar were found to contain metallic indium, suggesting that the incorporation of nitrogen into the InN crystal structure was not efficient. The free carrier concentrations, as determined by Hall measurements, were found to decrease with increasing reactor pressure from 1.61×1021 to 8.87×1019 cm-3 and the room-temperature Hall mobility increased with reactor pressure from 21.01 to 155.18 cm2/Vs at 1 and 15 bar reactor pressures, respectively. IR reflectance spectra of all three (1, 8, and 15 bar) InN samples were modelled assuming two distinct layers of InN, having different free carrier concentration, IR mobility, and effective dielectric function values, related to a nucleation/interfacial region at the InN/sapphire, followed by a bulk InN layer. The effective optical band gap has been found to decrease from 1.19 to 0.95 eV with increasing reactor pressure. Improvement of the local structural quality with increasing reactor pressure has been further confirmed by Raman spectroscopy measurements. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Open Access
Examination of the temperature related structural defects of InGaN/GaN solar cells
(Academic Press, 2015) Durukan, İ. K.; Bayal, Ö.; Kurtuluş, G.; Baş, Y.; Gültekin, A.; Öztürk, M. K.; Çörekçi, S.; Tamer, M.; Özçelik, S.; Özbay, Ekmel
In this study the effects of the annealing temperature on the InGaN/GaN solar cells with different In-contents grown on sapphire substrate by the Metal Organic Chemical Vapor Deposition (MOCVD) are analyzed by High Resolution X-ray Diffraction (HRXRD) and an Atomic Force Microscope (AFM). The plane angles, mosaic crystal sizes, mixed stress, dislocation intensities of the structure of the GaN and InGaN layers are determined. According to the test results, there are no general characteristic trends observed due to temperature at both structures. There are fluctuating failures determined at both structures as of 350 °C. The defect density increased on the GaN layer starting from 350 °C and reaching above 400 °C. A similar trend is observed on the InGaN layer, too.
Open Access
Experimental demonstration of highly confined photonic crystal based waveguides
(IEEE, 2001) Bayındır, Mehmet; Özbay, Ekmel; Temelkuran, B.; Sigalas, M. M.; Soukoulis, C. M.; Biswas, R.; Ho, K. M.
The bending and guiding of the electromagnetic (EM) waves in highly confined waveguides was demonstrated. The electromagnetic waves were constructed by removing a single rod from a perfect three layer-by-layer photonic crystals. A layer-by-layer dielectric photonic crystal based on square shaped alumina rods was used with center-to-center separation of 1.12 cm. The results suggested the use of the layer-by-layer photonic crystal structure in the design of optoelectronic integrated circuits.
Open Access
Guiding, bending, and splitting of electromagnetic waves in highly confined photonic crystal waveguides
(American Physical Society, 2001) Bayındır, Mehmet; Özbay, Ekmel; Temelkuran, B.; Sigalas, M. M.; Soukoulis, C. M.; Biswas, R.; Ho, K. M.
We have experimentally demonstrated the guiding, bending, and splitting of electromagnetic (EM) waves in highly confined waveguides built around three-dimensional layer-by-layer photonic crystals by removing a single rod. Full transmission of the EM waves was observed for straight and bended waveguides. We also investigated the power splitter structures in which the input EM power could be efficiently divided into the output waveguide ports. The experimental results, dispersion relation and photon lifetime, were analyzed with a theory based on the tight-binding photon picture. Our results provide an important tool for designing photonic crystal based optoelectronic components.
Open Access
High-speed characterization of solar-blind AlxGa 1-xN p-i-n photodiodes
(Institute of Physics, 2004) Bıyıklı, Necmi; Kimukin, I.; Tut, T.; Kartaloglu, T.; Aytur, O.; Özbay, Ekmel
We report on the temporal pulse response measurements of solar-blind AlxGa1-xN-based heterojunction p-i-n photodiodes. High-speed characterization of the fabricated photodiodes was carried out at 267 nm. The bandwidth performance was enhanced by an order of magnitude with the removal of the absorbing p+ GaN cap layer. 30 μm diameter devices exhibited pulse responses with ∼70 ps pulse width and a corresponding 3 dB bandwidth of 1.65 GHz.
Open Access
High-speed solar-blind AlGaN Schottky photodiodes
(Cambridge University Press, 2003) Bıyıklı, Necmi; Kimukin, İbrahim; Kartaloğlu, Tolga; Aytür, Orhan; Özbay, Ekmel
We report high-speed solar-blind AlGaN-based Schottky photodiodes. AlGaN/GaN heterostructure device layers were grown on sapphire substrate. The devices were fabricated on AlGaN/GaN heterostructuresusing a microwave compatible fabrication process. Schottky photodiodes with Au and indium-tin-oxide (ITO) Schottky contacts were fabricated. Current-voltage, spectral responsivity, and high-speed measurements were performed. Both Schottky samples exhibited very low sub-pA dark currents at high reverse bias. A bias dependent spectral responsivity was observed with a peak responsivity of 89 mA/W at 267 nm, and 44 mA/W at 263 nm for Au and ITO-Schottky devices respectively. Time-based high-frequency measurements at 267 nm resulted in pulse responses with rise times and pulse-widths as short as 13 ps and 74 ps respectively. The fastest solar-blind detector had a record 3-dB bandwidth of 1.10 GHz.
Open Access
The influence of N2/H2 and ammonia N source materials on optical and structural properties of AlN films grown by plasma enhanced atomic layer deposition
(2011) Alevli, M.; Ozgit, C.; Donmez, I.; Bıyıklı, Necmi
The influence of N2/H2 and ammonia as N source materials on the properties of AlN films grown by plasma enhanced atomic layer deposition using trimethylaluminum as metal source has been studied. The -2Θ grazing-incidence X-ray diffraction, high resolution transmission electron microscopy, and spectroscopic ellipsometry results on AlN films grown using either NH3 or N2/H2 plasma revealed polycrystalline and wurtzite AlN layers. The AlN growth rate per cycle was decreased from 0.84 to 0.54 Å/cycle when the N source was changed from NH3 to N2/H2. Growth rate of AlN remained constant within 100200 °C for both N precursors, confirming the self-limiting growth mode in the ALD window. AlAl bond was detected only near the surface in the AlN film grown with NH3 plasma. AFM analysis showed that the RMS roughness values for AlN films grown on Si(100) substrates using NH3 and N2/H2 plasma sources were 1.33 nm and 1.18 nm, respectively. The refractive indices of both AlN films are similar except for a slight difference in the optical band edge and position of optical phonon modes. The optical band edges of the grown AlN films are observed at 5.83 and 5.92 eV for ammonia and N2/H2 plasma, respectively. According to the FTIR data for both AlN films on sapphire substrates, the E1(TO) phonon mode position shifted from 671 cm -1 to 675 cm-1 when the plasma source was changed from NH3 to N2/H2. © 2011 Elsevier B.V. All Rights Reserved.
Open Access
Investigation of localized coupled-cavity modes in two-dimensional photonic bandgap structures
(IEEE, 2002) Özbay, Ekmel; Bayındır, Mehmet; Bulu, I.; Cubukcu, E.
We present a detailed study of the localized coupled-cavity modes in 2-D dielectric photonic crystals. The transmission, phase, and delay time characteristics of the various coupled-cavity structures are measured and calculated. We observed the eigenmode splitting, waveguiding through the coupled cavities, splitting of electromagnetic waves in waveguide ports, and switching effect in such structures. The corresponding field patterns and the transmission spectra are obtained from the finite-difference-time-domain (FDTD) simulations. We also develop a theory based on the classical wave analog of the tight-binding (TB) approximation in solid state physics. Experimental results are in good agreement with the FDTD simulations and predictions of the TB approximation.
Open Access
Investigation on the formation of Cu-Fe nano crystalline super-saturated solid solution developed by mechanical alloying
(2013) Mojtahedi, M.; Goodarzi, M.; Aboutalebi, M.R.; Ghaffari, M.; Soleimanian V.
In this study, the formation of super saturated solid solution in the binary Cu-Fe system was investigated. Three powder blends with 30, 50 and 70 wt.% of Fe were milled for different times to 96 h. The variations of lattice parameter and inter-planar spacing were calculated and analyzed using X-ray diffraction analysis (XDA). The anisotropy of lattice deformation in the FCC phase was studied and the obtained results were compared to milled pure Cu powder. Furthermore, crystallite size was calculated using Scherer formula in comparison with Rietveld full profile refinement method. Considering the previous studies about the formation of non-equilibrium FCC and BCC phases, the phase evolution has been discussed and the proportion of each phase was calculated using Rietveld refinement method. Supplementary studies on the evolution of microstructure and formation of solid solution were carried out using high resolution transmission electron microscopy (HRTEM). Finally, high angle annular dark field (HAADF) imaging was utilized to find out the level of homogeneity in the resulting phases. While true alloying takes place in each phase, the final structure consists of both FCC and BCC nano-crystallites. © 2012 Elsevier B.V. All rights reserved.
Open Access
Kilometer-long ordered nanophotonic devices by preform-to-fiber fabrication
(Institute of Electrical and Electronics Engineers, 2006) Bayındır, Mehmet; Abouraddy, A.F.; Shapira O.; Viens J.; Saygin-Hinczewski, D.; Sorin, F.; Arnold, J.; Joannopoulos, J. D.; Fink, Y.
A preform-to-flber approach to the fabrication of functional fiber-based devices by thermal drawing in the viscous state is presented. A macroscopic preform rod containing metallic, semiconducting, and insulating constituents in a variety of geometries and close contact produces kilometer-long novel nanostructured fibers and fiber devices. We first review the material selection criteria and then describe metal-semiconductor-metal photosensitive and thermally sensitive fibers. These flexible, lightweight, and low-cost functional fibers may pave the way for new types of fiber sensors, such as thermal sensing fabrics, artificial skin, and large-area optoelectronic screens. Next, the preform-to-fiber approach is used to fabricate spectrally tunable photodetectors that integrate a photosensitive core and a nanostructured photonic crystal structure containing a resonant cavity. An integrated, self-monitoring optical-transmission waveguide is then described that incorporates optical transport and thermal monitoring. This fiber allows one to predict power-transmission failure, which is of paramount importance if high-power optical transmission fines are to be operated safely and reliably in medical, industrial and defense applications. A hybrid electron-photon fiber consisting of a hollow core (for optical transport by means of a photonic bandgap) and metallic wires (for electron transport) is described that may be used for transporting atoms and molecules by radiation pressure. Finally, a solid microstructured fiber fabricated with a highly nonlinear chalcogenide glass enables the generation of supercontinuum light at near-infrared wavelengths.
Open Access
Localization of surface plasmon polaritons in hexagonal arrays of Moiré cavities
(AIP Publishing, 2011-01) Balcı, Sinan; Kocabaş, Aşkın; Kocabaş, Coşkun; Aydınlı, Atilla
In view of the progress on the confinement of light, we report on the dispersion characteristics of surface plasmon polaritons (SPPs) on two-dimensional Moire surfaces in the visible part of the electromagnetic spectrum. Polarization dependent spectroscopic reflection measurements show omnidirectional confinement of SPPs. The resonance wavelength of SPP cavity modes can be adjusted by tuning the propagation direction of SPPs. The results may have an impact on the control of spontaneous emission and absorption with applications in light emitting diodes and solar cells, as well as in quantum electrodynamics experiments.
Open Access
MaterialVis: material visualization tool using direct volume and surface rendering techniques
(Elsevier Inc., 2014) Okuyan, E.; Güdükbay, Uğur; Bulutay, C.; Heinig, Karl-Heinz
Visualization of the materials is an indispensable part of their structural analysis. We developed a visualization tool for amorphous as well as crystalline structures, called MaterialVis. Unlike the existing tools, MaterialVis represents material structures as a volume and a surface manifold, in addition to plain atomic coordinates. Both amorphous and crystalline structures exhibit topological features as well as various defects. MaterialVis provides a wide range of functionality to visualize such topological structures and crystal defects interactively. Direct volume rendering techniques are used to visualize the volumetric features of materials, such as crystal defects, which are responsible for the distinct fingerprints of a specific sample. In addition, the tool provides surface visualization to extract hidden topological features within the material. Together with the rich set of parameters and options to control the visualization, MaterialVis allows users to visualize various aspects of materials very efficiently as generated by modern analytical techniques such as the Atom Probe Tomography.