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: 8Citation - Scopus: 9Cesium Manganese Chloride: Stable Lead-Free Perovskite From Bulk To Single Layer(Elsevier, 2021) Sözen, Yiğit; Özen, Sercan; Şahin, HasanMotivated by the recent advances in perovskite-based solar cells, here we investigate stability, electronic properties and vibrational characteristics of lead-free perovskite, CsMnCl3, and its low dimensional forms by means of first-principles calculations. Structural optimizations reveal that, regardless of whether it is bulk or ultra-thin single layer cubic perovskite structure, CsMnCl3 crystal exhibit robust antiferromagnetism in its ground state due to oppositely aligned magnetic moments of Mn atoms. In addition to total energy calculations, phonon band dispersions indicate that CsMnCl3 structure sustains its dynamical stability down to its thinnest single layer crystal structures. The calculated Raman spectrums state that while the first-order Raman scattering is forbidden for bulk CsMnCl3 due to the cubic symmetry; dimensional-reduction-driven symmetry breaking leads to emergence of experimentally-observable distinctive Raman active modes in bilayer and single-layer crystal structures. Moreover, the electronic band dispersions reveal that from its bulk to ultra-thin single layer structures CsMnCl3 crystals are robust antiferromagnetic insulators. Multiple valid features like controllable dimensionality, robust antiferromagnetism and wide electronic band gap make cubic CsMnCl3 crystal as a potential candidate for nano-scale optoelectronic applications.Article Citation - WoS: 36Citation - Scopus: 34Raman Fingerprint of Stacking Order in Hfs2-Ca(oh)(2) Heterobilayer(American Physical Society, 2019) Yağmurcukardeş, Mehmet; Özen, Sercan; İyikanat, Fadıl; Peeters, François M.; Şahin, HasanUsing density functional theory-based first-principles calculations, we investigate the stacking order dependence of the electronic and vibrational properties of HfS2-Ca(OH)(2) heterobilayer structures. It is shown that while the different stacking types exhibit similar electronic and optical properties, they are distinguishable from each other in terms of their vibrational properties. Our findings on the vibrational properties are the following: (i) from the interlayer shear (SM) and layer breathing (LBM) modes we are able to deduce the AB' stacking order, (ii) in addition, the AB' stacking type can also be identified via the phonon softening of E-g(I) and A(g)(III) modes which harden in the other two stacking types, and (iii) importantly, the ultrahigh frequency regime possesses distinctive properties from which we can distinguish between all stacking types. Moreover, the differences in optical and vibrational properties of various stacking types are driven by two physical effects, induced biaxial strain on the layers and the layer-layer interaction. Our results reveal that with both the phonon frequencies and corresponding activities, the Raman spectrum possesses distinctive properties for monitoring the stacking type in novel vertical heterostructures constructed by alkaline-earth-metal hydroxides.Article Citation - WoS: 13Citation - Scopus: 12Orthorhombic Cspbi3 Perovskites: Thickness-Dependent Structural, Optical and Vibrational Properties(Elsevier, 2020) Özen, Sercan; İyikanat, Fadıl; Özcan, Mehmet; Tekneci, Gülsüm Efsun; Eren, İsmail; Sözen, Yiğit; Şahin, HasanCesium lead halide perovskites have been subject to intense investigation, mostly because of their potential to be used in optoelectronic device applications. However, regarding the need for nanoscale materials in forthcoming nanotechnology applications, understanding of how the characteristic properties of these perovskite crystals are modified through dimensional crossover is essential. In this study, thickness-dependence of the structural, electronic and vibrational properties of orthorhombic CsPbI3, which is one of the most stable phase at room temperature, is investigated by means of state-of-the-art first-principles calculations. Our results show that (i) bilayers and monolayers of CsPbI3 can be stabilized in orthorhombic crystal symmetry, (ii) among; the possible ultra-thin perovskites only structures with CsI-terminated surface are dynamically stable (iii) electronic band gap increases with decrease in perovskite thickness due to quantum size effect and (iv) reflectivity and transmissivity of the orthorhombic CsPbI3 can be tuned by varying the thickness that modifies the electron confinement. (c) 2019 Elsevier B.V. All rights reserved.Article Citation - WoS: 52Citation - Scopus: 56Study of Jet Quenching With Isolated-Photon+jet Correlations in Pbpb and Pp Collisions at Snn=5.02 Tev(Elsevier Ltd., 2018) CMS Collaboration; Karapınar, GülerMeasurements of azimuthal angle and transverse momentum (pT) correlations of isolated photons and associated jets are reported for pp and PbPb collisions at sNN=5.02 TeV. The data were recorded with the CMS detector at the CERN LHC. For events containing a leading isolated photon with pT γ>40 GeV/c and an associated jet with pT jet>30 GeV/c, the photon+jet azimuthal correlation and pT imbalance in PbPb collisions are studied as functions of collision centrality and pT γ. The results are compared to pp reference data collected at the same collision energy and to predictions from several theoretical models for parton energy loss. No evidence of broadening of the photon+jet azimuthal correlations is observed, while the ratio pT jet/pT γ decreases significantly for PbPb data relative to the pp reference. All models considered agree within uncertainties with the data. The number of associated jets per photon with pT γ>80 GeV/c is observed to be shifted towards lower pT jet values in central PbPb collisions compared to pp collisions.Article Citation - WoS: 11Citation - Scopus: 45Search for Z? Resonances Using Leptonic and Hadronic Final States in Proton-Proton Collisions at ?s=13 Tev(Springer Verlag, 2018) CMS Collaboration; Karapınar, GülerA search is presented for resonances decaying to a Z boson and a photon. The analysis is based on data from proton-proton collisions at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 35.9 fb−1, and collected with the CMS detector at the LHC in 2016. Two decay modes of the Z boson are investigated. In the leptonic channels, the Z boson candidates are reconstructed using electron or muon pairs. In the hadronic channels, they are identified using a large-radius jet, containing either light-quark or b quark decay products of the Z boson, via jet substructure and advanced b quark tagging techniques. The results from these channels are combined and interpreted in terms of upper limits on the product of the production cross section and the branching fraction to Zγ for narrow and broad spin-0 resonances with masses between 0.35 and 4.0 TeV, providing thereby the most stringent limits on such resonances.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: 72Citation - Scopus: 74Electronic and Vibrational Properties of Pbi2: From Bulk To Monolayer(American Physical Society, 2018) Yağmurcukardeş, Mehmet; Peeters, François M.; Şahin, HasanUsing first-principles calculations, we study the dependence of the electronic and vibrational properties of multilayered PbI2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI2 is strongly influenced by the number of layers. We find that at 3L thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A1g and Eg, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A1g mode significantly increases with an increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency interlayer shear (C) and breathing (LB) modes in few-layer PbI2. A reduced monoatomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the interlayer coupling strength in layered PbI2.Article Citation - WoS: 16Citation - Scopus: 18Study of Undoped and Indium Doped Zno Thin Films Deposited by Sol Gel Method(Springer Verlag, 2018) Medjaldi, M.; Touil, O.; Boudine, B.; Zaabat, M.; Halimi, O.; Sebais, M.; Özyüzer, LütfiIn this paper, we report the effects of Indium doping concentrations (from 0 to 10wt%) on the structural, morphological, and optical properties of deposited In doped ZnO (IZO) thin films prepared by the sol–gel method through the dip coating technique. X-ray diffraction (XRD) analysis indicates that all ZnO thin films have a polycrystalline nature with a hexagonal wurtzite phase with (002) as a preferential orientation. XRD results demonstrate that the particle size of ZnO decreased with the increase in Indium concentrations. Raman scattering spectra confirmed the wurtzite phase and the presence of intrinsic defects in our samples. Energy dispersive spectroscopy (EDS) and the X-ray photoelectron spectroscopy (XPS) measurements, confirmed the presence of zinc, oxygen and indium elements which is in agreement with XPS results. The photoluminescence (PL) spectra of the films exhibit defects-related visible emission peaks, with intensities differing owing to different concentrations of zinc vacancies. UV–Vis spectrometer measurements show that all the films are highly transparent in the visible wavelength region (≥ 70%) and presented two different absorption edges at about 3.21 eV and 3.7 eV, these may be correspond to the band gap of zinc oxide and indium oxide respectively.Article Citation - WoS: 10Citation - Scopus: 11Phonon scattering in graphene over substrate steps(American Institute of Physics, 2014) Sevinçli, Haldun; Brandbyge, MadsWe calculate the effect on phonon transport of substrate-induced bends in graphene. We consider bending induced by an abrupt kink in the substrate, and provide results for different step-heights and substrate interaction strengths. We find that individual substrate steps reduce thermal conductance in the range between 5% and 47%. We also consider the transmission across linear kinks formed by adsorption of atomic hydrogen at the bends and find that individual kinks suppress thermal conduction substantially, especially at high temperatures. Our analysis show that substrate irregularities can be detrimental for thermal conduction even for small step heights.Article Citation - WoS: 1902Citation - Scopus: 2049Monolayer Honeycomb Structures of Group-Iv Elements and Iii-V Binary Compounds: First-Principles Calculations(American Physical Society, 2009) Şahin, Hasan; Cahangirov, Seymur; Topsakal, Mehmet; Bekaroğlu, Edip; Aktürk, Ethem; Senger, Ramazan Tuğrul; Çıracı, SalimUsing first-principles plane-wave calculations, we investigate two-dimensional (2D) honeycomb structure of group-IV elements and their binary compounds as well as the compounds of group III-V elements. Based on structure optimization and phonon-mode calculations, we determine that 22 different honeycomb materials are stable and correspond to local minima on the Born-Oppenheimer surface. We also find that all the binary compounds containing one of the first row elements, B, C, or N have planar stable structures. On the other hand, in the honeycomb structures of Si, Ge, and other binary compounds the alternating atoms of hexagons are buckled since the stability is maintained by puckering. For those honeycomb materials which were found stable, we calculated optimized structures, cohesive energies, phonon modes, electronic-band structures, effective cation and anion charges, and some elastic constants. The band gaps calculated within density functional theory using local density approximation are corrected by G W0 method. Si and Ge in honeycomb structure are semimetal and have linear band crossing at the Fermi level which attributes massless Fermion character to charge carriers as in graphene. However, all binary compounds are found to be semiconductor with band gaps depending on the constituent atoms. We present a method to reveal elastic constants of 2D honeycomb structures from the strain energy and calculate the Poisson's ratio as well as in-plane stiffness values. Preliminary results show that the nearly lattice matched heterostructures of these compounds can offer alternatives for nanoscale electronic devices. Similar to those of the three-dimensional group-IV and group III-V compound semiconductors, one deduces interesting correlations among the calculated properties of present honeycomb structures.