Physics / Fizik
Permanent URI for this collectionhttps://hdl.handle.net/11147/6
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Article Citation - WoS: 12Citation - Scopus: 14Laser Assisted Synthesis of Anisotropic Metal Nanocrystals and Strong Light-Matter Coupling in Decahedral Bimetallic Nanocrystals(Royal Society of Chemistry, 2021) Mert Balcı, Fadime; Sarısözen, Sema; Polat, Nahit; Güvenç, Çetin Meriç; Karadeniz, Uğur; Tertemiz, Necip Ayhan; Balcı, SinanThe advances in colloid chemistry and nanofabrication allowed us to synthesize noble monometallic and bimetallic nanocrystals with tunable optical properties in the visible and near infrared region of the electromagnetic spectrum. In the strong coupling regime, surface plasmon polaritons (SPPs) of metal nanoparticles interact with excitons of quantum dots or organic dyes and plasmon-exciton hybrid states called plexcitons are formed. Until now, various shaped metal nanoparticles such as nanorods, core-shell nanoparticles, hollow nanoparticles, nanoprisms, nanodisks, nanorings, and nanobipyramids have been synthesized to generate plasmon-exciton mixed states. However, in order to boost plasmon-exciton interaction at nanoscale dimensions and expand the application of plexcitonic nanocrystals in a variety of fields such as solar cells, light emitting diodes, and nanolasers, new plexcitonic nanocrystals with outstanding optical and chemical properties remain a key goal and challenge. Here we report laser-assisted synthesis of decahedral shaped noble metal nanocrystals, tuning optical properties of the decahedral shaped nanocrystals by galvanic replacement reactions, colloidal synthesis of bimetallic decahedral shaped plexcitonic nanocrystals, and strong plasmon-plasmon interaction in bimetallic decahedral shaped noble metal nanocrystals near a metal film. We photochemically synthesize decahedral Ag nanoparticles from spherical silver nanoparticles by using a 488 nm laser. The laser assisted synthesis of silver nanoparticles yields decahedral (bicolored) and prism (monocolored) shaped silver nanocrystals. The decahedral shaped nanoparticles were selectively separated from prism shaped nanoparticles by centrifugation. The optical properties of decahedral nanocrystals were tuned by the galvanic replacement reaction between gold ions and silver atoms. Excitons of J-aggregate dyes and SPPs of decahedral bimetallic nanoparticles strongly couple and hence decahedral shaped plexcitonic nanoparticles are prepared. In addition, localized SPPs of decahedral shaped bimetallic nanocrystals interact strongly with the propagating SPPs of a flat silver film and hence new hybrid plasmonic modes (plasmonic nanocavities) are generated. The experimental results are further fully corroborated by theoretical calculations including decahedral shaped plexcitonic nanoparticles and decahedral nanoparticles coupled to flat metal films.Article Citation - WoS: 24Citation - Scopus: 24Defect Tolerant and Dimension Dependent Ferromagnetism in Mnse2(Royal Society of Chemistry, 2019) Eren, İsmail; İyikanat, Fadıl; Şahin, HasanBy performing density functional theory-based calculations, we investigate the structural, vibrational, electronic and magnetic properties of 2D monolayers, nanoribbons and quantum dots of MnSe2. Vibrational spectrum analysis reveals the dynamical stability of not only ferromagnetic but also antiferromagnetic phases of single layer MnSe2 crystal structures. Electronically, calculations show that 1T-MnSe2 is a ferromagnetic structure displaying metallic behavior. It is also found that the structure preserves its dynamical stability and metallic behavior even under the presence of high density Se vacancies. Moreover, it was predicted that, differing from the 2D MnSe2, metal-metal interaction driven reconstructions result in ferromagnetic-to-antiferromagnetic crossover in the ground state of nanoribbons and quantum dots. With its robust ferromagnetic metallic character in the 2D ultra-thin limit and dimension-dependent magnetic properties, MnSe2 is an important candidate for spintronic device applications.Article Citation - WoS: 3Citation - Scopus: 3Hydrogenated Derivatives of Hexacoordinated Metallic Cu2si Monolayer(Royal Society of Chemistry, 2018) Ünsal, Elif; İyikanat, Fadıl; Şahin, Hasan; Senger, Ramazan TuğrulHerein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer. Pristine Cu2Si, a metallic monolayer, has a planar hexacoordinate structure. Calculations revealed that the most favorable position of a single H atom on the Cu2Si monolayer is at the top of a Si site. Derivatives of Cu2Si monolayer with various H concentrations were investigated, and by performing phonon calculations, it was found that there are three stable hydrogenated structures. Specific heat of these monolayers was found to increase with the hydrogen concentration at temperatures higher than 100 K. Electronically, the hydrogenated derivatives of Cu2Si monolayer preserve the metallic character.Article Citation - WoS: 22Citation - Scopus: 22Characterization of Cd133(+)/Cd44(+) Human Prostate Cancer Stem Cells With Atr-Ftir Spectroscopy(Royal Society of Chemistry, 2019) Güler, Günnur; Güven, Ümmü; Öktem, GülperiCurrent cancer treatments destroy the tumor mass but cannot prevent the recurrence of cancer. The heterogeneous structure of the tumor mass includes cancer stem cells that are responsible for tumor relapse, treatment resistance, invasion and metastasis. The biology of these cells is still not fully understood; therefore, effective treatments cannot be developed sufficiently. Herein, attenuated total reflection- Fourier transform infrared (ATR-FTIR) spectroscopy, combined with unsupervised multivariate analysis, was applied to prostate cancer stem cells (CSCs), non-stem cancer cells (non-CSCs) and normal prostate epithelial cells to elucidate the molecular mechanisms and features of CSCs, which are crucial to improving the target specific therapies. This work revealed the spectral differences in the cellular mechanisms and biochemical structures among three different cell types. Particularly, prostate CSCs exhibit differences in the lipid composition and dynamics when compared to other cell types. CSCs also harbor pronounced differences in their major cellular macromolecules, including differences in the protein amount and content (mainly a-helices), the abundance of nucleic acids (DNA/RNA), altered nucleic acid conformation and carbohydrate composition. Interestingly, macromolecules containing the CvO groups and negatively charged molecules having the COO-groups are abundant in prostate CSCs in comparison to prostate non-CSCs and normal prostate cells. Overall, this study demonstrates the potential use of ATR-FTIR spectroscopy as a powerful tool to obtain new insights into the understanding of the CSC features, which may provide new strategies for cancer treatment by selectively targeting the CSCs.Article Citation - WoS: 46Citation - Scopus: 49Tuning Electronic and Magnetic Properties of Monolayer ?-Rucl3 by In-Plane Strain(Royal Society of Chemistry, 2018) İyikanat, Fadıl; Yağmurcukardeş, Mehmet; Senger, Ramazan Tuğrul; Şahin, HasanBy employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer α-RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 μB and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer α-RuCl3 is a promising material in nanoscale device applications.Article Citation - WoS: 18Citation - Scopus: 19Oxyhydroxide of Metallic Nanowires in a Molecular H2o and H2o2 Environment and Their Effects on Mechanical Properties(Royal Society of Chemistry, 2018) Aral, Gürcan; İslam, Md Mahbubul; Wang, Yun-Jiang; Ogata, Shigenobu; van Duin, Adri C. T.To avoid unexpected environmental mechanical failure, there is a strong need to fully understand the details of the oxidation process and intrinsic mechanical properties of reactive metallic iron (Fe) nanowires (NWs) under various aqueous reactive environmental conditions. Herein, we employed ReaxFF reactive molecular dynamics (MD) simulations to elucidate the oxidation of Fe NWs exposed to molecular water (H2O) and hydrogen peroxide (H2O2) environment, and the influence of the oxide shell layer on the tensile mechanical deformation properties of Fe NWs. Our structural analysis shows that oxidation of Fe NWs occurs with the formation of different iron oxide and hydroxide phases in the aqueous molecular H2O and H2O2 oxidizing environments. We observe that the resulting microstructure due to pre-oxide shell layer formation reduces the mechanical stress via increasing the initial defect sites in the vicinity of the oxide region to facilitate the onset of plastic deformation during tensile loading. Specifically, the oxide layer of Fe NWs formed in the H2O2 environment has a relatively significant effect on the deterioration of the mechanical properties of Fe NWs. The weakening of the yield stress and Young modulus of H2O2 oxidized Fe NWs indicates the important role of local oxide microstructures on mechanical deformation properties of individual Fe NWs. Notably, deformation twinning is found as the primary mechanical plastic deformation mechanism of all Fe NWs, but it is initially observed at low strain and stress level for the oxidized Fe NWs.Article Citation - WoS: 11Citation - Scopus: 11Stable Monolayer ?-Phase of Cdte: Strain-Dependent Properties(Royal Society of Chemistry, 2017) Ünsal, Elif; Senger, Ramazan Tuğrul; Şahin, HasanCdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which has a tetragonal-PbO (α-PbO) symmetry. The structural, electronic, vibrational and strain dependent properties are investigated by means of first principles calculations based on density functional theory. Our results demonstrate that monolayer α-CdTe is a dynamically stable and mechanically flexible material. It is found that the thinnest monolayer crystal of CdTe is a semiconductor with a direct band gap of 1.95 eV, which corresponds to red light in the visible spectrum. Moreover, it is found that the band gap can be tunable under biaxial strain. With its strain-controllable direct band gap within the visible spectrum, the stable α-phase of monolayer CdTe is a suitable candidate for optoelectronic device applications.Article Citation - WoS: 24Citation - Scopus: 26Role of Surface Oxidation on the Size Dependent Mechanical Properties of Nickel Nanowires: a Reaxff Molecular Dynamics Study(Royal Society of Chemistry, 2017) Aral, Gürcan; Islam, Md Mahbubul; Van Duin, Adri C. T.Highly reactive metallic nickel (Ni) is readily oxidized by oxygen (O2) molecules even at low temperatures. The presence of the naturally resulting pre-oxide shell layer on metallic Ni nano materials such as Ni nanowires (NW) is responsible for degrading the deformation mechanisms and related mechanical properties. However, the role of the pre-oxide shell layer on the metallic Ni NW coupled with the complicated mechanical deformation mechanism and related properties have not yet been fully and independently understood. For this reason, the ReaxFF reactive force field for Ni/O interactions was used to investigate the effect of surface oxide layers and the size-dependent mechanical properties of Ni NWs under precisely controlled tensile loading conditions. To directly quantify the size dependent surface oxidation effect on the tensile mechanical deformation behaviour and related properties for Ni NWs, first, ReaxFF-molecular dynamics (MD) simulations were carried out to study the oxidation kinetics on the free surface of Ni NWs in a molecular O2 environment as a function of various diameters (D = 5.0, 6.5, and 8.0 nm) of the NWs, but at the same length. Single crystalline, pure metallic Ni NWs were also studied as a reference. The results of the oxidation simulations indicate that a surface oxide shell layer with limiting thickness of ∼1.0 nm was formed on the free surface of the bare Ni NW, typically via dissociation of the O-O bonds and the subsequent formation of Ni-O bonds. Furthermore, we investigated the evolution of the size-dependent intrinsic mechanical elastic properties of the core-oxide shell (Ni/NixOy) NWs by comparing them with their un-oxidized counterparts under constant uniaxial tensile loading. We found that the oxide shell layer significantly decreases the mechanical properties of metallic Ni NW as well as facilitates the initiation of plastic deformation as a function of decreasing diameter. The disordered oxide shell layer on the Ni NW's surface remarkably reduces the yield stress and Young's modulus, due to the increased softening effects with the decreasing NW diameter, compared to un-oxidized counterparts. Moreover, the onset of plastic deformation occurs at a relatively low yielding strain and stress level for the smaller diameter of oxide-coated Ni NWs in comparison to their pure counterparts. Furthermore, for pure Ni NWs, Young's modulus, the yielding stress and strain slightly decrease with the decrease in the diameter size of Ni NWs.Article Citation - WoS: 65Citation - Scopus: 67Angle Resolved Vibrational Properties of Anisotropic Transition Metal Trichalcogenide Nanosheets(Royal Society of Chemistry, 2017) Kong, Wilson; Bacaksız, Cihan; Chen, Bin; Wu, Kedi; Blei, Mark; Fan, Xi; Shen, Yuxia; Şahin, Hasan; Wright, David; Narang, Deepa S.; Tongay, SefaattinLayered transition metal trichalcogenides (TMTCs) are a new class of anisotropic two-dimensional materials that exhibit quasi-1D behavior. This property stems from their unique highly anisotropic crystal structure where vastly different material properties can be attained from different crystal directions. Here, we employ density functional theory predictions, atomic force microscopy, and angle-resolved Raman spectroscopy to investigate their fundamental vibrational properties which differ significantly from other 2D systems and to establish a method in identifying anisotropy direction of different types of TMTCs. We find that the intensity of certain Raman peaks of TiS3, ZrS3, and HfS3 have strong polarization dependence in such a way that intensity is at its maximum when the polarization direction is parallel to the anisotropic b-axis. This allows us to readily identify the Raman peaks that are representative of the vibrations along the b-axis direction. Interestingly, similar angle resolved studies on the novel TiNbS3 TMTC alloy reveal that determination of anisotropy/crystalline direction is rather difficult possibly due to loss of anisotropy by randomization distribution of quasi-1D MX6 chains by the presence of defects which are commonly found in 2D alloys and also due to the complex Raman tensor of TMTC alloys. Overall, the experimental and theoretical results establish non-destructive methods used to identify the direction of anisotropy in TMTCs and reveal their vibrational characteristics which are necessary to gain insight into potential applications that utilize direction dependent thermal response, optical polarization, and linear dichroism.Article Citation - WoS: 54Citation - Scopus: 53Nitrogen Doping for Facile and Effective Modification of Graphene Surfaces(Royal Society of Chemistry, 2017) Yanılmaz, Alper; Tomak, Aysel; Akbalı, Barış; Bacaksız, Cihan; Özçeri, Elif; Arı, Ozan; Senger, Ramazan Tuğrul; Selamet, Yusuf; Zareie, Hadi M.We report experimental and theoretical investigations of nitrogen doped graphene. A low-pressure Chemical Vapor Deposition (CVD) system was used to grow large-area graphene on copper foil, using ethylene as the carbon source. Nitrogen-doped graphene (N-graphene) was prepared by exposing the graphene transferred to different substrates to atomic nitrogen plasma. The effect of varying nitrogen flow rates on doping of graphene was investigated while keeping the power and time constant during the process. The N-graphene was characterized via Raman Spectroscopy, X-ray Photoelectron Spectroscopy (XPS), Scanning Tunneling Microscopy and Spectroscopy (STM and STS), and Fourier Transform Infrared spectroscopy (FTIR). Raman mapping of N-graphene was also performed to show homogeneity of nitrogen on the graphitic lattice. XPS results have revealed the presence of different nitrogen configurations in the graphitic lattice with similar doping concentrations. Density functional theory (DFT) based calculations showed that the periodic adsorption of N atoms predominantly occurs on top of the C atoms rather than through substitution of C in our N-graphene samples. Our results indicate a feasible procedure for producing N-graphene with homogenous and effective doping which would be valuable in electronic and optical applications.