Browsing by Subject "Phonons"
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Item Open Access An ab initio study of vertical heterostructures formed by CdO and SnC monolayers(Elsevier, 2024-01-30) Seyedmohammadzadeh, Mahsa; Mobaraki, Arash; Tanatar, B.; Gülseren, OğuzAssembling two dimensional (2D) materials in vertical heterostructures is one of the main techniques for tuning electronic and optical properties. In most cases, known as van der Waals heterostructures (vdWHs), the interlayer distances are larger than typical covalent bond lengths resulting in weak interlayer interactions. It has been shown that reducing the distance between the layers can significantly alter the properties of separated layers, which is not so noticeable in vdWHs and thus creates a new platform for controlling the physical properties of 2D materials. Motivated by enhanced properties of 2D vertical heterostructures, employing ab-initio calculations based on density functional theory we examined CdO/SnC systems in four different configurations. Our results reveal that in spite of thermodynamic and mechanical stabilities of all considered structures, according to the calculated phonon frequencies, only the structure formed by placing the Sn atom on the O atom and the C atom on the Cd atom is dynamically stable at zero temperature. This structure has an interlayer distance of 2.52 Å which is smaller than the interlayer distance in typical vdWHs. We investigated the electronic and optical properties of this dynamically stable structure utilizing GW approximation and solving Bethe–Salpeter equation. Unlike the monolayer CdO which possesses a single optical absorption peak close to the red light energy, the considered CdO/SnC structure has an optical band gap of 1.14 eV, and it can absorb 13% of incident light in the blue light region.Item Open Access Anharmonicity in GaTe layered crystals(Wiley-VCH Verlag GmbH & Co. KGaA, 2002) Aydınlı, Atilla; Gasanly, N. M.; Uka, A.; Efeoglu, H.The temperature dependencies (10-300 K) of seven Raman-active mode frequencies in layered semiconductor gallium telluride have been measured in the frequency range from 25 to 300 cm -1. Softening and broadening of the optical phonon lines are observed with increasing temperature. Comparison between the experimental data and theories of the shift of the phonon lines during heating of the crystal showed that the experimental dependencies can be explained by contributions from thermal expansion and lattice anharmonicity. Lattice anharmonicity is determined to be due to three-phonon processes.Item Open Access Anharmonicity of zone-center optical phonons: Raman scattering spectra of GaSe0.5S0.5 layered crystal(IOPscience, 2002) Gasanly, N. M.; Aydınlı, Atilla; Kocabas, C.; Özkan H.The temperature dependencies (10-300 K) of the eight Raman-active mode frequencies and linewidths in GaSe0.5S0.5 layered crystal have been measured in the frequency range from 10 to 320 cm-1. We observed softening and broadening of the optical phonon lines with increasing temperature. Comparison of the experimental data with the theories of the shift and broadening of the interlayer and intralayer phonon lines showed that the temperature dependencies can be explained by the contributions from thermal expansion, lattice anharmonicity and crystal disorder. The purely anharmonic contribution (phonon-phonon coupling) is found to be due to three-phonon processes. It was established that the effect of crystal disorder on the broadening of phonon lines is greater for GaSe0.5S0.5 than for binary compounds GaSe and GaS.Item Open Access Characterization and stability of Janus TiXY (X/Y = S, Se, and Te) monolayers(American Chemical Society, 2019) Moğulkoç, A.; Moğulkoç, Y.; Jahangirov, Seymur; Durgun, EnginThe realization of Janus MoSSe monolayers has brought two-dimensional (2D), ternary transition metal dichalcogenides (TMDs) into focus. The addition of a third element can lead to superior properties, hence extensive analyses on the characterization of these sophisticated systems are required to reveal their full potential. In this study, we examine the structural, mechanical, electronic, thermal, and optical properties of TiXY (X/Y = S, Se, and Te) monolayers by using first-principles techniques. In addition to the common 1T form, the 2H phase is considered, and the stability of both phases is revealed by phonon spectrum analysis and molecular dynamics simulations. Following the investigation of the mechanical response, electronic structures are examined together with partial density of states analysis. While monolayers of 1T-TiXY are found to be semimetals, monolayers of 2H-TiXY are semiconductors with indirect band gap. The optical spectrum is obtained by calculating the frequency-dependent imaginary dielectric function and is correlated with the electronic structure. The variation of heat capacity with temperature is investigated, and low-/high-temperature response is shown. Finally, possible structural distortions/transformations are also taken into account, and charge density wave transition in 1T-TiSeS due to Peierls instability is demonstrated. Our results not only reveal the stable Janus monolayers of 2H- and 1T-TiXY but also point out these systems as promising candidates for nanoscale applications.Item Open Access Confined optical phonon effects on the band gap renormalization in quantum wire structures(Elsevier Science, 1999) Bennett, C. R.; Güven, K.; Tanatar, BilalWe consider the different approximations for the bandgap renormalization (BGR) within the random phase approximation (RPA), the quasi-static limit and the plasmon-pole approximation, and compare with the full result. We then include bulk optical phonons and also the phonon confinement using the phonons from the dielectric continuum (DC) model. We show that the results are very similar except at low densities where the quasi-static results overestimate the renormalization.Item Open Access Dynamical screening effects in hot-electron scattering from electron-hole plasma and LO-phonon modes in quantum wires(Elsevier, 1996) Bennett, C. R.; Tanatar, Bilal; Constantinou, N. C.We present a fully dynamical and finite temperature study of the hot-electron momentum relaxation rate and the power loss in a coupled system of electron-hole plasma and bulk LO-phonons in a quantum wire structure. Interactions of the scattered electron with neutral plasma components and phonons are treated on an equal footing within the random-phase approximation. Coupled mode effects substantially change the transport properties of the system at low temperatures. Particularly, the "plasmon-like" and "LO-phonon-like" excitations yield comparable rates which, as a consequence of the singular nature of the ID density of states, can be large at the threshold. This is in contrast to room temperature results where only the LO-phonon mode contributes significantly to the rate. The density and temperature dependence of the power loss reveals that dynamical screening effects are important, and energy-momentum conservation cannot be satisfied above a certain density for a given initial energy.Item Open Access Effects of anisotropy on the critical temperature in layered nonadiabatic superconductors(Elsevier Science B.V., 2003) Askerzade, I. N.; Tanatar, BilalThe generalized anisotropic Eliashberg theory is employed to study the critical temperature of layered nonadiabatic superconductors where the relevant phonon energy is comparable to the Fermi energy. We consider a two-dimensional model appropriate for cuprate compounds and recently discovered superconductor magnesium-diboride (MgB2) which also reveals layered structure. By using the McMillan approximation we present the result of calculations of critical temperature Tc. It is shown that the critical temperature is enhanced due to the influence of anisotropy and nonadiabaticity.Item Open Access Energy and mass of 3D and 2D polarons in the overall range of the electron-phonon coupling strength(Institute of Physics Publishing Ltd., 1994) Ercelebi, A.; Senger, R. T.The ground-state characterization of the polaron problem is retrieved within the framework of a variational scheme proposed previously by Devreese et al for the bound polaron. The formulation is based on the standard canonical transformation of the strong coupling ansatz and consists of a variationally determined perturbative extension serving for the theory to interpolate in the overall range of the coupling constant. Specializing our considerations to the bulk and strict two-dimensional polaron models we see that the theory yields significantly improved energy upper bounds in the strong coupling regime and, moreover, extrapolates itself successfully towards the well-established weak coupling limits for all polaron quantities of general interest.Item Open Access Energy relaxation probed by weak antilocalization measurements in GaN heterostructures(2009) Cheng H.; Bıyıklı, Necmi; Xie J.; Kurdak Ç.; Morko̧ H.Energy relaxation and electron-phonon (e-p) interaction are investigated in wurtzite Al0.15Ga0.85 N/AlN/GaN and Al0.83 In0.17 N/AlN/GaN heterostructures with polarization induced two-dimensional electron gases in the Bloch-Grüneisen regime. Weak antilocalization (WAL) and Shubnikov-de Haas measurements were performed on gated Hall bar structures at temperatures down to 0.3 K. We used WAL as a thermometer to measure the electron temperature Te as a function of the dc bias current. We found that the power dissipated per electron, P e, was proportional to Te4 due to piezoelectric acoustic phonon emission by hot electrons. We calculated Pe as a function of Te without any adjustable parameters for both the static and the dynamic screening cases of piezoelectric e-p coupling. In the temperature range of this experiment, the static screening case was expected to be applicable; however, our data was in better agreement with the dynamic screening case. © 2009 American Institute of Physics.Item Open Access Existence of a metallic phase in a 1D Holstein-Hubbard model at half filling(Elsevier B.V., 2007) Krishna, P. M.; Chatterjee, A.The one-dimensional half-filled Holstein-Hubbard model is studied using a series of canonical transformations including phonon coherence effect that partly depends on the electron density and is partly independent and also incorporating the on-site and the nearest-neighbour phonon correlations and the exact Bethe-ansatz solution of Lieb and Wu. It is shown that choosing a better variational phonon state makes the polarons more mobile and widens the intermediate metallic region at the charge-density-wave-spin-density-wave crossover recently predicted by Takada and Chatterjee. The presence of this metallic phase is indeed a favourable situation from the point of view of high temperature superconductivity.Item Open Access First Principles Study of Barium Chalcogenides(2008) Gökoǧlu, G.In this study, ab initio calculation results of the vibrational properties and elastic parameters as well as characteristic Debye temperature and Poisson's ratios of two barium chalcogenides, BaSe and BaS, which crystallize in NaCl-type structure, were presented. Calculations were based on plane wave basis sets together with ultrasoft pseudopotentials in the framework of density functional theory (DFT) with generalized gradient approximation. Phonon dispersion spectra were obtained using the first principles linear response approach of the density functional perturbation theory (DFPT). The detailed total energy calculations were performed in order to obtain elastic constants using distortions on cubic phase. The calculated structural, elastic, and thermal parameters of BaSe and BaS systems agree well with the available experimental data and theoretical calculations.Item Open Access Formation of Ge nanocrystals and SiGe in PECVD grown SiNx: Ge thin films(Elsevier, 2006) Dana, A.; Tokay, S.; Aydınlı, AtillaFormation of Ge nanocrystals in SiNx matrices has been studied using plasma enhanced chemical vapor deposition in both as deposited samples as well as in post-vacuum annealed samples. Low temperature and short duration anneals in vacuum resulted in Ge nanocrystals whereas prolonged anneals at higher temperatures resulted in Ge nanocrystals accompanied with SiGe formation at the SiNx/Si interface. Raman Scattering Spectroscopy was extensively used to track the formation of various phonon modes during the diffusion of Ge through SiNx and into the Si substrate.Item Open Access Hartree-Fock approximation of bipolaron state in quantum dots and wires(Springer, 2010) Senger, R. T.; Kozal, B.; Chatterjee, A.; Erçelebi, A.The bipolaronic ground state of two electrons in a spherical quantum dot or a quantum wire with parabolic boundaries is studied in the strong electron-phonon coupling regime. We introduce a variational wave function that can conveniently conform to represent alternative ground state configurations of the two electrons, namely, the bipolaronic bound state, the state of two individual polarons, and two nearby interacting polarons confined by the external potential. In the bipolaron state the electrons are found to be separated by a finite distance about a polaron size. We present the formation and stability criteria of bipolaronic phase in confined media. It is shown that the quantum dot confinement extends the domain of stability of the bipolaronic bound state of two electrons as compared to the bulk geometry, whereas the quantum wire geometry aggravates the formation of stable bipolarons.Item Open Access High-energy electron relaxation and full-band electron dynamics in aluminium nitride(Elsevier, 2002) Bulutay, Ceyhun; Ridley, B. K.; Zakhleniuk, N. A.Material properties of AlN, particularly its wide band gap around 6 eV, warrant its operation in the high-field transport regimes reaching MV/cm fields. In this theoretical work, we examine the full-band scattering of conduction band electrons in AlN due to polar optical phonon (POP) emission, which is the main scattering channel at high fields. First, we obtain the band structure for the wurtzite phase of AlN using the empirical pseudopotential method. Scattering rates along the full length of several high-symmetry directions are computed efficiently through the Lehmann-Taut Brillouin zone integration technique. In order to shed light on the behaviour of the velocity-field characteristics at extremely high electric fields, in the order of a few MV/cm, we resort to an Esaki-Tsu estimation. Comparison of these results for AlN is made with our similar work on GaN. With typically more than 50% higher POP scattering rate compared to GaN, AlN has poorer high-field prospects. Availability of these data for AlN and GaN paves the way for practical assessment of the high-energy electron dynamics for the ternary alloy, AlGaN.Item Open Access Hybrid plasmon-phonon polariton bands in graphene-hexagonal boron nitride metamaterials [Invited](Optical Society of America, 2017) Hajian, H.; Ghobadi, A.; Dereshgi, S. A.; Butun, B.; Özbay, EkmelWe theoretically investigate mid-infrared electromagnetic wave propagation in multilayered graphene-hexagonal boron nitride (hBN) metamaterials. Hexagonal boron nitride is a natural hyperbolic material that supports highly dispersive phonon polariton modes in two Reststrahlen bands with different types of hyperbolicity. Due to the hybridization of surface plasmon polaritons of graphene and hyperbolic phonon polaritons of hBN, each isolated unit cell of the graphene-hBN metamaterial supports hybrid plasmon-phonon polaritons (HPPs). Through the investigation of band structure of the metamaterial we find that, due to the coupling between the HPPs supported by each unit cell, the graphene-hBN metamaterial can support HPP bands. The dispersion of these bands can be noticeably modified for different thicknesses of hBN layers, leading to the appearance of bands with considerably flat dispersions. Moreover, analysis of light transmission through the metamaterial reveals that this system is capable of supporting high-k propagating HPPs. This characteristic makes graphene-hBN metamaterials very promising candidates for the modification of the spontaneous emission of a quantum emitter, hyperlensing, negative refraction, and waveguiding. © 2017 Optical Society of America.Item Open Access Hydrodynamic approach for modelling transport in quantum well device structures(Institute of Physics Publishing Ltd., 1998) Besikci, C.; Tanatar, Bilal; Sen, O.A semiclassical approach for modelling electron transport in quantum well structures is presented. The model is based on the balance equations governing the conservation of particle density, momentum and energy with Monte Carlo (MC) generated transport parameters. Three valleys of the conduction band, size quantization in the Γ valley, and the lowest two subbands in the quantum well are considered by taking the detailed intersubband dynamics into account. The transport parameters of the model are extracted from steady-state MC simulations based on an improved formulation of two-dimensional polar optical phonon scattering including screening effects. The predictions of the proposed model have been found to be in excellent agreement with those of the ensemble MC simulations under both time varying and spatially nonuniform fields. The calculated transport parameters which are of interest for device modelling are presented as a function of the electron energy for the AIGaAs/GaAs quantum well. The model serves as an accurate semiclassical alternative to costly ensemble MC simulations for studying the transport in quantum well structures and for the modelling and optimization of submicron devices based on these structures, such as modulation doped field-effect transistors (MODFETs).Item Open Access Isotope Effect and Phonon Softening in Superconducting Borocarbides and Boronitrides(1998) Hakioǧlu, Tuğrul; Ivanov, V. A.The isotope effect in the recently disvovered class o superconductors LuNi2B2C and La3Ni2B2N3 is investigated in the context of electron-squezed phonon interaction renormalizing the Ni-d electron-electron correlations. Squeezed phonon mode originates from the anharmonic character of the tetragonal Ni-B structure and is polarized in the vortical direction to the Ni layers. The isotope effect arises as a result of the zero point motion of the Ni-Ni d-electron hopping amplitude dominantly due to this vertical phonon mode. Within this model the isotope exponent is calculated to be αB ≤ 0.20 as compared to the recently found experimental value αexp B=0.27∓0.10. Finally, the phonon frequency softening predicted by our model eletron-phonon interaction is discussed within the context of recent experiments on the relevant boron A1g softening.Item Open Access Lattice dynamics and elastic properties of lanthanum monopnictides(2008) Gökoǧlu G.; Erkişi, A.In this study, first principles calculation results of the second order elastic constants and lattice dynamics of two lanthanum monopnictides, LaN and LaBi, which crystallize in rock-salt structure (B1 phase), are presented. Calculations were based on plane wave basis sets and pseudopotential methods in the framework of Density Functional Theory (DFT) with generalized gradient approximation. Elastic constants are calculated by tetragonal and orthorhombic distortions on cubic structure. Phonon dispersion spectra was constructed in the linear response approach of the Density Functional Perturbation Theory (DFPT). The complete phonon softening with negative frequencies and large elastic anisotropy were observed for LaN single crystal as a sign of the structural instability. The phonon dispersion curve for LaBi is typical for lanthanum monopnictides and does not show any anomalous physical property. The calculated structural quantities for both LaN and LaBi systems agree well with the available experimental and theoretical data. © 2008 Elsevier Ltd. All rights reserved.Item Open Access Local-pair superconductivity in very high magnetic fields(Scientific and Technical Research Council of Turkey - TUBITAK,Turkiye Bilimsel ve Teknik Arastirma Kurumu, 1996) Gedik, ZaferSuperconductivity of narrow-band systems with local, short-range attractive interaction in very high magnetic fields is discussed. By examining the excitation spectra of both type-II superconductors with BCS like interaction and local-pair superconductors with negative-U type interaction, it is concluded that gapless single particle energy spectrum is a characteristic feature of superconductivity in very high magnetic fields.Item Open Access Low-temperature phase transitions in TlGaS2 layer crystals(Pergamon Press, 1993) Aydınlı, Atilla; Ellialtioǧlu, R.; Allakhverdiev, K. R.; Ellialtioǧlu, S.; Gasanly, N. M.Polarized Raman scattering spectra of TlGaS2 layer crystals have been studied for the first time as a function of temperature between 8.5 and 295 K. No evidence for a soft mode behaviour has been found. The anomalies observed in the temperature dependence of low- and high-frequency phonon modes at ∼ 250 and ∼ 180 K, respectively, are explained as due to the phase transitions. It is supposed that the phase transitions are caused by the deformation of structural complexes GaS4, rather than by slippage of Tl atom channels in [110] and [110] directions, which is mainly responsible for the appearance of the low-temperature ferroelectric phase transitions in other representatives of TlBX2 layer compounds. © 1993.
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