Physics / Fizik
Permanent URI for this collectionhttps://hdl.handle.net/11147/6
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Article Citation - WoS: 85Citation - Scopus: 91Ballistic Thermoelectric Properties of Monolayer Semiconducting Transition Metal Dichalcogenides and Oxides(American Physical Society, 2019) Özbal, Gözde; Senger, Ramazan Tuğrul; Sevik, Cem; Sevinçli, HaldunCombining first-principles calculations with Landauer-Mittiker formalism, ballistic thermoelectric transport properties of semiconducting two-dimensional transition metal dichalcogenides (TMDs) and oxides (TMOs) (namely MX2 with M = Cr, Mo, W, Ti, Zr, Hf; X = O, S, Se, Te) are investigated in their 2H and 1T phases. Having computed structural, as well as ballistic electronic and phononic transport properties for all structures, we report the thermoelectric properties of the semiconducting ones. We find that 2H phases of four of the studied structures have very promising thermoelectric properties, unlike their 1T phases. The maximum room temperature p-type thermoelectric figure of merit (ZT) of 1.57 is obtained for 2H-HfSe2, which can be as high as 3.30 at T = 800 K. Additionally, 2H-ZrSe2, 2H-ZrTe2, and 2H-HfS2 have considerable ZT values (both nand p-type), that are above 1 at room temperature. The 1T phases of Zr and Hf-based oxides possess relatively high power factors, however their high lattice thermal conductance values limit their ZT values to below 1 at room temperature.Article Citation - WoS: 89Citation - Scopus: 85Cspbbr3 Perovskites: Theoretical and Experimental Investigation on Water-Assisted Transition From Nanowire Formation To Degradation(American Physical Society, 2018) Akbalı, Barış; Topçu, Gökhan; Güner, Tuğrul; Özcan, Mehmet; Demir, Mustafa Muammer; Şahin, HasanRecent advances in colloidal synthesis methods have led to an increased research focus on halide perovskites. Due to the highly ionic crystal structure of perovskite materials, a stability issue pops up, especially against polar solvents such as water. In this study, we investigate water-driven structural evolution of CsPbBr3 by performing experiments and state-of-the-art first-principles calculations. It is seen that while an optical image shows the gradual degradation of the yellowish CsPbBr3 structure under daylight, UV illumination reveals that the degradation of crystals takes place in two steps: transition from a blue-emitting to green-emitting structure and and then a transition from a green-emitting phase to complete degradation. We found that as-synthesized CsPbBr3 nanowires (NWs) emit blue light under a 254 nm UV source. Before the degradation, first, CsPbBr3 NWs undergo a water-driven structural transition to form large bundles. It is also seen that formation of such bundles provides longer-term environmental stability. In addition theoretical calculations revealed the strength of the interaction of water molecules with ligands and surfaces of CsPbBr3 and provide an atomistic-level explanation to a transition from ligand-covered NWs to bundle formation. Further interaction of green-light-emitting bundles with water causes complete degradation of CsPbBr3 and the photoluminescence signal is entirely quenched. Moreover, Raman and x-ray-diffraction measurements revealed that completely degraded regions are decomposed to PbBr2 and CsBr precursors. We believe that the findings of this study may provide further insight into the degradation mechanism of CsPbBr3 perovskite by water.Article Citation - WoS: 1Citation - Scopus: 1Directed Growth of Hydrogen Lines on Graphene: High-Throughput Simulations Powered by Evolutionary Algorithm(American Physical Society, 2018) Özbal, Gözde; Falkenberg, J. T.; Brandbyge, M.; Senger, Ramazan Tuğrul; Sevinçli, HaldunWe set up an evolutionary algorithm combined with density functional tight-binding calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers curved over substrate steps. During the evolution, candidates for the new generations are created by adsorption of an additional hydrogen atom to the stable configurations of the previous generation, where a mutation mechanism is also incorporated. Afterwards a two-stage selection procedure is employed. Selected candidates act as the parents of the next generation. The evolutionary algorithm predicts formation of lines of hydrogen atoms on flat graphene. In curved graphene, the evolution follows a similar path except for a new mechanism, which aligns hydrogen atoms on the line of minimum curvature. The mechanism is due to the increased chemical reactivity of graphene along the minimum radius of curvature line (MRCL) and to sp(3) bond angles being commensurate with the kinked geometry of hydrogenated graphene at the substrate edge. As a result, the reaction barrier is reduced considerably along the MRCL and hydrogenation continues like a mechanical chain reaction. This growth mechanism enables lines of hydrogen atoms along the MRCL, which has the potential to overcome substrate or rippling effects and could make it possible to define edges or nanoribbons without actually cutting the material.Article Citation - WoS: 18Citation - Scopus: 17Cnt Incorporated Polyacrilonitrile/Polypyrrole Nanofibers as Keratinocytes Scaffold(Trans Tech Publications, 2019) İnce Yardımcı, Atike; Aypek, Hande; Öztürk, Özgür; Yılmaz, Selahattin; Özçivici, Engin; Meşe, Gülistan; Selamet, YusufPolypyrrole (PPy) is an attractive scaffold material for tissue engineering with its non-toxic and electrically conductive properties. There has not been enough information about PPy usage in skin tissue engineering. The aim of this study is to investigate biocompatibility of polyacrilonitrile (PAN)/PPy nanofibrous scaffold for human keratinocytes. PAN/PPy bicomponent nanofibers were prepared by electrospinning, in various PPy concentrations and with carbon nanotube (CNT) incorporation. The average diameter of electrospun nanofibers decreased with increasing PPy concentration. Further, agglomerated CNTs caused beads and disordered parts on the surface of nanofibers. Biocompatibility of these PAN/PPy and PAN/PPy/CNT scaffolds were analyzed in vitro. Both scaffolds provided adhesion and proliferation of keratinocytes. Nanofiber diameter did not significantly influence the morphology of cells. However, with increasing number of cells, cells stayed among nanofibers and this affected their shape and size. In this study, we demonstrated that PAN/PPy and PAN/PPy/CNT scaffolds enabled the growth of keratinocytes, showing their biocompatibility.Article Citation - WoS: 15Citation - Scopus: 16Monitoring the Crystal Orientation of Black-Arsenic Via Vibrational Spectra(Royal Society of Chemistry, 2019) Kandemir, Ali; İyikanat, Fadıl; Şahin, HasanIn this study, the structural, mechanical, and vibrational properties of a recently discovered anisotropic ultra-thin material, black-arsenic (b-As), are investigated by using density functional theory. Direction dependent elastic constants such as in-plane stiffness, Young's modulus and Poisson's ratio of single-layer b-As are calculated and compared with those of the structural cousin black-phosphorus (b-P). The calculated Poisson's ratio of b-As for the zigzag direction is nearly 1, which is quite higher than that of b-P, 0.65. Besides, it is found that all the three elastic constants are highly anisotropic and their values in the zigzag direction are almost three times higher than that of the armchair direction. The mechanical strength of the material is also calculated and high-toughness is seen in both armchair and zigzag directions. It is revealed that the material is quite stiff against straining along the zigzag direction; in contrast, it is quite flexible along the armchair direction. Vibrational stability analysis shows that the material is stable up to 9% biaxially applied strain, and 12% and 45% uniaxially applied strain in the zigzag and armchair directions, respectively. Furthermore, the prominent Raman active peaks of the b-As structure show strong anisotropy in the strain dependent vibrational spectra and they can also be used for easy-determination of the crystal orientation of b-As from Raman measurements.Article Citation - WoS: 9Citation - Scopus: 7Epitaxial Characteristics of Mbe-Grown Znte Thin Films on Gaas (211)b Substrates(Springer, 2019) Özçeri, Elif; Tarhan, EnverHighly crystalline ZnTe thin films were grown on GaAs (211)B substrates by molecular beam epitaxy (MBE) for potential applications such as MCT detectors and optoelectronic devices. We investigated the effects of Te to Zn (VI/II) flux ratio on the quality of ZnTe films in terms of crystal orientation, elemental composition, surface roughness, and dislocation density. Atomic concentrations of Zn, Te, and oxygen complexes due to oxygen contamination on the film surfaces were analyzed by X-ray photoelectron spectroscopy. X-ray double crystal rocking curve full width half maximum (FWHM) of ZnTe (422) peak was observed as 233 arcseconds for a 1.66 mu m thick film, which indicates high crystallinity. Wet chemical etching was applied to the films to quantify the crystal quality by calculating etch pit densities (EPD) from scanning electron microscope images. A very low EPD value of 1.7 x 10(7) cm(-2) was measured. Additionally, the root mean square roughness values, obtained from atomic force microscopy topography images were in the range of 10-25 nm. These values were supported by FWHM values of red green blue color intensity histograms obtained from Nomarski Microscope images. The results of our analyses indicate that the VI/II flux ratios of 4 and 4.5 produce the best quality ZnTe films on GaAs (211)B substrates.Book Part Future Applications of Artificially-Synthesized Organic Molecules Containing Transition-Metal Atoms(Elsevier, 2018) Mayda, Selma; Kandemir, Zafer; Bulut, NejatArtificially-synthesized organic molecules which contain transition-metal atoms offer new possibilities for applications in the electronics, pharmaceutical, and chemical industries. Hence, developing an understanding of the electronic properties of this kind of organic molecules is important. With this purpose, here we study the electronic properties of metalloproteins, metalloenzymes, and Ru-based dye molecules as examples for this kind of organic molecules. In particular, we perform combined Hartree-Fock (HF) and quantum Monte Carlo (HF+QMC) calculations, as well as combined density functional theory (DFT) and QMC (DFT+QMC) calculations to study the electronic properties of these molecules. Our results show that new electronic states named as impurity bound states (IBS) form in metalloproteins, metalloenzymes, and Ru-based dye molecules. We show that the electron occupancy of IBS is critically important in determining the low-energy electronic properties of these molecules. In this respect, the IBS may play a central role in developing new applications based on artificially-synthesized organic molecules containing transition-metal atoms. © 2018 Elsevier Inc. All rights reserved.Conference Object Reversible Energy Transfer Between a Single Defect in Hbn and Graphene(OSA - The Optical Society, 2019) Özçeri, Elif; Arı, Ozan; Balcı, Sinan; Kocabaş, Coşkun; Ateş, SerkanWe present a reversible energy transfer between a single defect in hBN and graphene. Dynamic control of Fermi level of graphene results in switching on and off single photon emission from a single quantum emitter. © OSA 2019 © 2019 The Author(s)Article Citation - WoS: 2Citation - Scopus: 2Tuning Thermal Transport in Graphene Via Combinations of Molecular Antiresonances(Elsevier Ltd., 2018) Sevim, Koray; Sevinçli, HaldunWe propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies specific to the molecular species. Despite their dissimilar transmission spectra, thermal resistances due to individual molecules remain almost the same for all species. On the other hand, thermal resistance due to combinations of different species are not additive and show large differences depending on the species. Using a toy model, the physics underlying the violation of resistance summation rule is investigated. It is demonstrated that equivalent resistance of two scatterers having the same resistances can be close to the sum of the constituents or ∼ 70% of it depending on the relative positions of the antiresonances. The relative positions of the antiresonances determine the net change in transmission, therefore the equivalent resistance. Since the entire spectrum is involved in phonon spectrum changes in different parts of the spectrum become important. Performing extensive first-principles based computations, we show that these distinctive attributes of phonon transport can be useful to tailor the thermal transport through low dimensional materials, especially for thermoelectric and thermal management applications.Article Citation - WoS: 134Citation - Scopus: 137Structural, Vibrational, and Electronic Properties of Single-Layer Hexagonal Crystals of Group Iv and V Elements(American Physical Society, 2018) Özdamar, Burak; Özbal, Gözde; Çınar, Mustafa Neşet; Sevim, Koray; Kurt, Gizem; Kaya, Birnur; Sevinçli, HaldunUsing first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula A2B2, where A and B belong to groups IV and V, respectively (A=C, Si, Ge, Sn, Pb; B=N, P, As, Sb, Bi). Two structural symmetries of hexagonal lattices P6m2 and P3m1 are shown to be dynamically stable, named as α- and β -phases correspondingly. Both phases have similar cohesive energies, and the α phase is found to be energetically favorable for structures except CP, CAs, CSb, and CBi, for which the β phase is favored. The effects of spin-orbit coupling and Hartree-Fock corrections to exchange correlation are included to elucidate the electronic structures. All structures are semiconductors except CBi and PbN, which have metallic character. SiBi, GeBi, and SnBi have direct band gaps, whereas the remaining semiconductor structures have indirect band gaps. All structures have quartic dispersion in their valence bands, some of which make the valence band maximum and resemble a mexican-hat shape. SnAs and PbAs have purely quartic valence band edges, i.e., E-αk4, a property reported for the first time. The predicted materials are candidates for a variety of applications. Owing to their wide band gaps, CP, SiN, SiP, SiAs, GeN, GeP can find their applications in optoelectronics. The relative band positions qualify a number of the structures as suitable for water splitting, where CN and SiAs are favorable at all pH values. Structures with quartic band edges are expected to be efficient for thermoelectric applications.
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