Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Permanent URI for this collectionhttps://hdl.handle.net/11147/4719
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Article Citation - WoS: 4Citation - Scopus: 4The Peculiar Potential of Transition Metal Dichalcogenides for Thermoelectric Applications: a Perspective on Future Computational Research(American Institute of Physics, 2023) Özbal, Gözde; Sarıkurt, Sevil; Sevinçli, Haldun; Sevik, CemThe peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research. © 2023 Author(s).Research Project Moleküler Fononik: Moleküler Eklemlerde Fonon İletiminin Kontrol Yöntemlerinin Kuantum Mekaniksel Olarak Araştırılması(2019) Sevinçli, HaldunFononlar, maddeyi oluşturan atomların denge konumları etrafındaki titreşimlerinin kuantumlanmış halidirler. Malzemelerin ısıl iletkenliğinde, elektronik ve optik cihazların performanslarında, termoelektrik enerji çevriminde kritik roller oynarlar. Fononik araştırmaları, fonon spektrumunu, iletimini, etkileşimlerini inceler ve malzemelerin fononik özelliklerinin amaca uygun olarak modifikasyon olanaklarını araştırır. Günümüzde malzemelerin nano boyutta üretim ve işlenme olanaklarının gelişmesiyle birlikte fononik alanında da yeni imkanlar ortaya çıkmıştır. Yığık (bulk) malzemelerde Fourier yasasıyla tarif edilen fononik ısı iletimi nano boyutta geçerliliğini kaybetmektedir. Dahası, sıcaklığın ve sıcaklık gradyeninin nano ölçekteki tanımları sorunlu hale gelmektedir. Öte yandan deneysel tekniklerdeki gelişmelerle nano ölçekteki ısı iletiminin hassas ölçümleri mümkün hale gelmiştir. Bu projede yığık ısı iletimi kavramlarının geçerli olmadığı nano ölçekli moleküler eklemlerde ısı iletiminin kontrol mekanizmaları kuantum mekaniksel yöntemlerle araştırılmıştır. Moleküler eklemlerin, elektronik uygulamalar açısından vaat ettiği hassasiyet ve zengin kontrol imkanlarıyla fononik uygulamalar açısından da önemli olduğu görülmüştür. Bu noktadan hareketle, moleküler eklemlerin yapısal özelliklerinin fononik özellikler üzerindeki etkileri incelenip yapısal modifikasyonlarla eklemlerin ısı iletim özeliklerinin amaca uygun hale getirilmesi; anharmonik proseslerin nano-boyutta ısıl dirence katkıları ve çok-terminalli moleküler eklemler incelenmiştir. Bu bilgiler ışığında, gerçekçi bir moleküler ısı doğrultucunun çalışma prensibi çalışılmıştır.Article Citation - WoS: 4Citation - Scopus: 4Indirect Exchange Interaction in Two-Dimensional Materials With Quartic Dispersion(American Physical Society, 2022) Canbolat, Ahmet Utku; Sevinçli, Haldun; Çakır, ÖzgürWe investigate the indirect magnetic exchange interaction between two magnetic moments in a two-dimensional semiconductor with quartic dispersion, featuring a singularity at the band edge. We obtain the Green's functions analytically to calculate the magnetic exchange interaction at zero temperature. We show that the singularity in the density of states (DOS) for quartic dispersion gives rise to an enhancement in the amplitude of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction as the Fermi energy is swept toward the band edge. Furthermore, a region of finite exchange interaction arises, with a range increasing as the Fermi energy approaches the band edge. The results lay the possibility of an electrical/chemical control over the exchange interactions.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: 14Citation - Scopus: 17Enhancement of Thermoelectric Efficiency of T-Hfse2 Via Nanostructuring(American Physical Society, 2021) Ünsal, Elif; Senger, Ramazan Tuğrul; Sevinçli, HaldunIn this work, ab initio calculations based on density functional theory and the Landauer formalism are carried out to investigate ballistic thermoelectric properties of T-HfSe2 nanoribbons (NRs). The zigzag-edged NRs are metallic, and they are not included in this study. The armchair NRs possess two types of edge symmetries depending on the number of atoms present in a row; odd-numbered NRs have mirror symmetry, whereas the even-numbered NRs have glide reflection symmetry. The armchair-edged NRs are dynamically stable and show semiconducting properties with varying band gap values in the infrared and visible regions. Detailed transport analyses show that the n-type Seebeck coefficient and the power factor differ because of the structural symmetry, whereas the p-type thermoelectric coefficients are not significantly influenced. It is shown that the phonon thermal conductance is reduced to a third of its two-dimensional value via nanostructuring. The p-type Seebeck coefficient and the power factor for T-phase HfSe(2 )are enhanced in NRs. We report that the p-type ZT value of HfSe2 NRs at 300 and 800 K are enhanced by factors of 4 and 3, respectively.Article Citation - WoS: 32Citation - Scopus: 33Ballistic Thermoelectric Transport Properties of Two-Dimensional Group Iii-Vi Monolayers(American Physical Society, 2021) Çınar, Mustafa Neşet; Özbal Sargın, Gözde; Sevim, Koray; Özdamar, Burak; Kurt, Gizem; Sevinçli, HaldunBallistic transport and thermoelectric properties of group III-VI compounds (XY: X = B, Al, Ga, In, Tl; Y = O, S, Se, Te, Po) are investigated based on first-principles calculations and Landauer formalism. This large family is composed of 25 compounds which stands out with their unique electronic band structures. Mexican hat shaped valence band, which exhibits quartic energy-momentum relation gives rise to a sharp peak in the density of states as well as a steplike electronic transmission spectrum near the valence band edge. The intriguing electronic band structure and transport properties motivate us to explore thermoelectric properties of group III-VI monolayers. We find that, in addition to the stepwise transmission at the band edge, flat bands, valley degeneracy, and band degeneracy are the factors that enhance thermoelectric efficiencies. For heavier compounds, better thermoelectric efficiencies are possible for both n-type and p-type carriers.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: 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: 21Citation - Scopus: 22Green Function, Quasi-Classical Langevin and Kubo-Greenwood Methods in Quantum Thermal Transport(IOP Publishing, 2019) Sevinçli, Haldun; Roche, S.; Cuniberti, G.; Brandbyge, M.; Gutierrez, R.; Sandonas, L. MedranoWith the advances in fabrication of materials with feature sizes at the order of nanometers, it has been possible to alter their thermal transport properties dramatically. Miniaturization of device size increases the power density in general, hence faster electronics require better thermal transport, whereas better thermoelectric applications require the opposite. Such diverse needs bring new challenges for material design. Shrinkage of length scales has also changed the experimental and theoretical methods to study thermal transport. Unsurprisingly, novel approaches have emerged to control phonon flow. Besides, ever increasing computational power is another driving force for developing new computational methods. In this review, we discuss three methods developed for computing vibrational thermal transport properties of nano-structured systems, namely Green function, quasi-classical Langevin, and Kubo-Green methods. The Green function methods are explained using both nonequilibrium expressions and the Landauer-type formula. The partitioning scheme, decimation techniques and surface Green functions are reviewed, and a simple model for reservoir Green functions is shown. The expressions for the Kubo-Greenwood method are derived, and Lanczos tridiagonalization, continued fraction and Chebyshev polynomial expansion methods are discussed. Additionally, the quasi-classical Langevin approach, which is useful for incorporating phonon-phonon and other scatterings is summarized.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.
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