WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7150
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Article Citation - WoS: 8Citation - Scopus: 9Toward Optimized Charge Transport in Multilayer Reduced Graphene Oxides(American Chemical Society, 2022) Çınar, Mustafa Neşet; Antidormi, Aleandro; Nguyen, Viet-Hung; Kovtun, Alessandro; Lara-Avila, Samuel; Liscio, Andrea; Charlier, Jean-Christophe; Roche, Stephan; Sevinçli, HaldunIn the context of graphene-based composite applications, a complete understanding of charge conduction in multilayer reduced graphene oxides (rGO) is highly desirable. However, these rGO compounds are characterized by multiple and different sources of disorder depending on the chemical method used for their synthesis. Most importantly, the precise role of interlayer interaction in promoting or jeopardizing electronic flow remains unclear. Here, thanks to the development of a multiscale computational approach combining first-principles calculations with large-scale transport simulations, the transport scaling laws in multilayer rGO are unraveled, explaining why diffusion worsens with increasing film thickness. In contrast, contacted films are found to exhibit an opposite trend when the mean free path becomes shorter than the channel length, since conduction becomes predominantly driven by interlayer hopping. These predictions are favorably compared with experimental data and open a road toward the optimization of graphene-based composites with improved electrical conduction.Article Citation - WoS: 2Citation - Scopus: 2Dimensional Crossover and Enhanced Thermoelectric Efficiency Due To Broken Symmetry in Graphene Antidot Lattices(American Physical Society, 2020) Çınar, M. Neset; Sevinçli, HaldunGraphene antidot lattices (GALs) are two-dimensional (2D) monolayers with periodically placed holes in otherwise pristine graphene. We investigate the electronic properties of symmetric and asymmetric GAL structures having hexagonal holes, and show that anisotropic 2D GALs can display a dimensional crossover such that effectively one-dimensional (1D) electronic structures can be realized in two dimen-sions around the charge neutrality point. We investigate the transport and thermoelectric properties of these 2D GALs by using the nonequilibrium Green function method. Dimensional crossover manifests itself as transmission plateaus, a characteristic feature of 1D systems, and enhancement of thermoelec-tric efficiency, where thermoelectric figure of merit, zT, can be as high as 0.9 at room temperature. We also study the transport properties in the presence of Anderson disorder and find that mean free paths of effectively 1D electrons of anisotropic configuration are much longer than their isotropic counterparts. We further argue that dimensional crossover due to broken symmetry and enhancement of thermoelectric efficiency can be nanostructuring strategy virtually for all 2D materials.Article Citation - WoS: 1Citation - Scopus: 1First-Principles Investigation of Photoisomeric Switching of Vibrational Heat Current Across Molecular Junctions(American Physical Society, 2020) Kurt, Gizem; Sevinçli, HaldunPhotoisomeric molecules rearrange their structure when exposed to light, which alters their chemical, electronic, mechanical, as well as vibrational properties. The present study explores the possibilities to tune the thermal transport across molecular junctions by using photoisomeric molecules. The effect of isomeric switching on phonon transport through single-molecule junctions linking two macroscopic reservoirs is investigated using density-functional-theory-based tight-binding calculations and Green-function formalism. The junctions are built using azobenzene and its derivatives (azobiphenyl and azotriphenyl) that display photoisomeric behavior. Effects of system setup on the heat current and the switching coefficient are studied systematically. Dependence on the molecular species, the choice of reservoir, as well as the type of linkers that bind the molecules to the reservoir are investigated with calculating the phonon-transmission spectra and temperature-dependent thermal conductance values. The results show that thermal conductance can be altered significantly by switching the molecule from trans- to cis-configuration since all molecules yield higher conductances in trans-configurations than their cis-configurations at temperatures higher than 50 K. In the low-temperature range, results reveal considerable switching coefficients exceeding 50%. At room temperature, the switching coefficient can be as high as 20%. It is shown that the effect is robust under the variation of both the molecular species and the linkers. © 2020 American Physical Society.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: 21Citation - Scopus: 22First-Principle Phonon Transport Properties of Nanoscale Graphene Grain Boundaries(John Wiley and Sons Inc., 2018) Sandonas, Leonardo Medrano; Sevinçli, Haldun; Gutierrez, Rafael; Cuniberti, GianaurelioThe integrity of phonon transport properties of large graphene (linear and curved) grain boundaries (GBs) is investigated under the influence of structural and dynamical disorder. To do this, density functional tight-binding (DFTB) method is combined with atomistic Green's function technique. The results show that curved GBs have lower thermal conductance than linear GBs. Its magnitude depends on the length of the curvature and out-of-plane structural distortions at the boundary, having stronger influence the latter one. Moreover, it is found that by increasing the defects at the boundary, the transport properties can strongly be reduced in comparison to the effect produced by heating up the boundary region. This is due to the large reduction of the phonon transmission for in-plane and out-of-plane vibrational modes after increasing the structural disorder in the GBs.Article Citation - WoS: 41Citation - Scopus: 42Quartic Dispersion, Strong Singularity, Magnetic Instability, and Unique Thermoelectric Properties in Two-Dimensional Hexagonal Lattices of Group-Va Elements(American Chemical Society, 2017) Sevinçli, HaldunThe critical points and the corresponding singularities in the density of states of crystals were first classified by Van Hove with respect to their dimensionality and energy-momentum dispersions. Here, different from saddle-point Van Hove singularities, the occurrence of a continuum of critical points, which give rise to strong singularities in two-dimensional elemental hexagonal lattices, is shown using a minimal tight-binding formalism. The model predicts quartic energy-momentum dispersions despite quadratic or linear ones, which is also the origin of the strong singularity. Starting with this model and using first-principles density functional theory calculations, a family of novel two-dimensional materials that actually display such singularities are identified and their extraordinary features are investigated. The strong singularity gives rise to ferromagnetic instability with an inverse-square-root temperature dependence and the quartic dispersion is responsible for a steplike transmission spectrum, which is a characteristic feature of one-dimensional systems. Because of the abrupt change in transmission at the band edge, these materials have temperature-independent thermopower and enhanced thermoelectric efficiencies. Nitrogene has exceptionally high thermoelectric efficiencies at temperatures down to 50 K, which could make low-temperature thermoelectric applications possible.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: 72Citation - Scopus: 80Electronic, Phononic, and Thermoelectric Properties of Graphyne Sheets(American Institute of Physics, 2014) Sevinçli, Haldun; Sevik, CemElectron, phonon, and thermoelectric transport properties of α-, β-, γ-, and 6,6,12-graphyne sheets are compared and contrasted with those of graphene. α-, β-, and 6,6,12-graphynes, with direction dependent Dirac dispersions, have higher electronic transmittance than graphene. γ-graphyne also attains better electrical conduction than graphene except at its band gap. Vibrationally, graphene conducts heat much more efficiently than graphynes, a behavior beyond an atomic density differences explanation. Seebeck coefficients of the considered Dirac materials are similar but thermoelectric power factors decrease with increasing effective speeds of light. γ-graphyne yields the highest thermoelectric efficiency with a thermoelectric figure of merit as high as ZT-=-0.45, almost an order of magnitude higher than that of graphene.