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: 9Citation - Scopus: 8Chlorinated Phosphorene for Energy Application(Elsevier, 2024) Hassani, Nasim; Yağmurcukardeş, Mehmet; Peeters, Francois M.; Neek-Amal, MehdiThe influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries.Article Citation - WoS: 9Citation - Scopus: 11Electrospun Polyacrylonitrile (pan)/Polypyrrole (ppy) Nanofiber-Coated Quartz Crystal Microbalance for Sensing Volatile Organic Compounds(Springer, 2023) Yağmurcukardeş, Nesli; İnce Yardımcı, Atike; Yağmurcukardeş, Mehmet; Çapan, İnci; Erdoğan, Matem; Çapan, Rifat; Açıkbaş, YaserIn this study, electrospun polyacrylonitrile (PAN)/polypyrrole (PPy) nanofibers (NFs) coated quartz crystal microbalance (QCM) were investigated for their sensing characteristics against six different volatile organic compounds (VOCs): chloroform, dichloromethane, carbon tetrachloride, benzene, toluene and xylene. SEM, TEM, FT-IR and TGA analysis were carried out for the characterization of PAN/PPy nanofibers and characterization results of PAN/PPy NFs showed that these nanofibers were morphologically well-arranged and straightforward with a cylindrical shape with the average fiber diameter of 253.17 +/- 27 nm. Among all the gas measurement tests, dichloromethane displayed the highest response values for PAN/PPy coated QCM sensors. When the reproducibility of kinetic studies for PAN/PPy NFs coated QCM sensors were examined, the most repetitive results were obtained by this QCM sensor during dichloromethane investigation and the diffusion coefficients of VOCs for the first and second regions increased with the order of xylene < toluene < benzene < carbontetrachloride < chloroform < dichloromethane. The sensitivities of the PAN/PPy nanofibers-coated QCM sensor against organic vapors are determined between 4.71 and 6.17 (Hz ppm(-1)) x 10(-4). As a result, PAN/PPy nanofibers exhibited high sensitivity and selectivity for VOCs sensor applications, especially for dichloromethane.Article Citation - WoS: 2Citation - Scopus: 2High-Throughput Analysis of Tetragonal Transition Metal Xenes(Royal Society of Chemistry, 2022) Šabani, Denis; Milošević, Milorad V.; Yorulmaz, Uğur; Yağmurcukardeş, Mehmet; Sevik, CemWe report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.Article Citation - WoS: 4Citation - Scopus: 4Identification of a Magnetic Phase Via a Raman Spectrum in Single-Layer Mnse: an Ab Initio Study(Elsevier, 2022) Yayak, Yankı Öncü; Şahin, Hasan; Yağmurcukardeş, MehmetMotivated by the recent experimental realization of single-layer two-dimensional MnSe [ACS Nano2021, 15, 13794-13802], structural, magnetic, elastic, vibrational, and electronic properties of single-layer MnSe are investigated by using density functional theory-based calculations. Among four different magnetic phases, namely, ferromagnetic (FM) and Nẽel-, zigzag-, and stripy-antiferromagnetic (AFM) phases, the Nẽel-AFM structure is found to be the energetically most favorable phase. Structural optimizations show the formation of in-plane anisotropy within the structures of zigzag- and stripy-AFM phases in single-layer MnSe. For the dynamically stable four magnetic phases, predicted Raman spectra reveal that each phase exhibits distinctive vibrational features and can be distinguished from each other. In addition, the elastic constants indicate the mechanical stability of each magnetic phase in single-layer MnSe and reveal the soft nature of each phase. Moreover, electronic band dispersion calculations show the indirect band gap semiconducting nature with varying electronic band gap energies for all magnetic phases. Furthermore, the atomic orbital-based density of states reveals the existence of out-of-plane orbitals dominating the top valence states in zigzag- and stripy-AFM phases, giving rise to the localized states. The stability of different magnetic phases and their distinct vibrational and electronic properties make single-layer MnSe a promising candidate for nanoelectronic and spintronic applications.Article Citation - WoS: 13Citation - Scopus: 13A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, Zrs3, Zrse3 and Zrte3 Monolayers(MDPI, 2022) Mortazavi, Bohayra; Shojaei, Fazel; Yağmurcukardeş, Mehmet; Makaremi, Meysam; Zhuang, XiaoyingIn a recent advance, zirconium triselenide (ZrSe3) nanosheets with anisotropic and strain-tunable excitonic response were experimentally fabricated. Motivated by the aforementioned progress, we conduct first-principle calculations to explore the structural, dynamic, Raman response, electronic, single-layer exfoliation energies, and mechanical features of the ZrX3 (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX3 (X = S, Se, Te) monolayers. In order to isolate single-layer crystals from bulk counterparts, exfoliation energies of 0.32, 0.37, and 0.4 J/m2 are predicted for the isolation of ZrS3, ZrSe3, and ZrTe3 monolayers, which are comparable to those of graphene. ZrS3 and ZrSe3 monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe3 monolayer yields a metallic character. It is shown that the ZrX3 nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX3 (X = S, Se, Te) nanosheets.Article Citation - WoS: 17Citation - Scopus: 20Electrospun Polyacrylonitrile (pan) Nanofiber: Preparation, Experimental Characterization, Organic Vapor Sensing Ability and Theoretical Simulations of Binding Energies(Springer, 2022) İnce Yardımcı, Atike; Yağmurcukardeş, Nesli; Yağmurcukardeş, Mehmet; Çapan, İnci; Erdoğan, Matem; Çapan, Rıfat; Tarhan, Özgür; Açıkbaş, YaserIn this study, polyacrilonitrile (PAN) nanofibers obtained by electrospinning were directly coated on the surface of a quartz crystal microbalance (QCM) and were investigated for their sensing characteristics against chloroform, dichloromethane and carbon tetrachloride as volatile organic compounds (VOCs). PAN nanofibers were characterized by SEM, DSC, Raman Spectroscopy, and FT-IR and the results indicated that beadless and regular nanofibers with the average diameter of 182.7 ± 32 nm were obtained. Kinetic measurements indicated that electrospun PAN nanofibers were sensitive to the VOCs and they were appropriate for sensing applications of chlorine compounds. The reproducibility of PAN nanofiber sensor was also shown in this study. The results revealed that the diffusion coefficients of VOCs increased with the order carbontetrachloride < dichloromethane < chloroform which was supported by the density functional theory (DFT) simulations that revealed the highest binding energy for chloroform.Article Citation - WoS: 13Citation - Scopus: 15Electronic and Magnetic Properties of Single-Layer Fecl2 With Defects(Amer Physical Soc, 2021) Ceyhan, Eray; Yağmurcukardeş, Mehmet; Peeters, François M.; Şahin, HasanThe formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations.Article Citation - WoS: 20Citation - Scopus: 23Aluminum and Lithium Sulfur Batteries: a Review of Recent Progress and Future Directions(IOP Publishing, 2021) Akgenç, Berna; Sarıkurt, Sevil; Yağmurcukardeş, Mehmet; Ersan, FatihAdvanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.Article Citation - WoS: 21Citation - Scopus: 21Prediction of Monoclinic Single-Layer Janus Ga2tex (x = S and Se): Strong In-Plane Anisotropy(American Physical Society, 2021) Yağmurcukardeş, Mehmet; Moğulkoç, Yeşim; Akgenç, Berna; Moğulkoç Aybey; Peeters, François M.By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The dynamical, mechanical, and thermal stability of the proposed Janus single layers are verified by means of phonon bands, stiffness tensor, and quantum molecular dynamics simulations. The calculated vibrational spectrum reveals the either pure or coupled optical phonon branches arising from Ga-Te and Ga-X atoms. In addition to the in-plane anisotropy, single-layer Janus Ga2TeX exhibits additional out-of-plane asymmetry, which leads to important consequences for its electronic and optical properties. Electronic band dispersions indicate the direct band-gap semiconducting nature of the constructed Janus structures with energy band gaps falling into visible spectrum. Moreover, while orientation-dependent linear-elastic properties of Janus single layers indicate their strong anisotropy, the calculated in-plane stiffness values reveal the ultrasoft nature of the structures. In addition, predicted piezoelectric coefficients show that while there is a strong in-plane anisotropy between piezoelectric constants along armchair (AC) and zigzag (ZZ) directions, there exists a tiny polarization along the out-of-plane direction as a result of the formation of Janus structure. The optical response to electromagnetic radiation has been also analyzed through density functional theory by considering the independent-particle approximation. Finally, the optical spectra of Janus Ga2TeX structures is investigated and it showed a shift from the ultraviolet region to the visible region. The fact that the spectrum is between these regions will allow it to be used in solar energy and many nanoelectronics applications. The predicted monoclinic single-layer Janus Ga2TeX are relevant for promising applications in optoelectronics, optical dichroism, and anisotropic nanoelasticity.Article Citation - WoS: 119Citation - Scopus: 119Janus Two-Dimensional Transition Metal Dichalcogenide Oxides: First-Principles Investigation of Wxo Monolayers With X = S, Se, and Te(American Physical Society, 2021) Varjovi, M. Jahangirzadeh; Yağmurcukardeş, Mehmet; Peeters, François M.; Durgun, EnginStructural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H, 1T, and 1T') of Janus WXO (X = S, Se, and Te) monolayers and investigate their vibrational, thermal, elastic, piezoelectric, and electronic properties by using first-principles methods. Phonon spectra analysis reveals that while the 1H phase is dynamically stable, the 1T phase exhibits imaginary frequencies and transforms to the distorted 1T' phase. Ab initio molecular dynamics simulations confirm that 1H- and 1T'-WXO monolayers are thermally stable even at high temperatures without any significant structural deformations. Different from binary systems, additional Raman active modes appear upon the formation of Janus monolayers. Although the mechanical properties of 1H-WXO are found to be isotropic, they are orientation dependent for 1T'-WXO. It is also shown that 1H-WXO monolayers are indirect band-gap semiconductors and the band gap narrows down the chalcogen group. Except 1T'-WSO, 1T'-WXO monolayers have a narrow band gap correlated with the Peierls distortion. The effect of spin-orbit coupling on the band structure is also examined for both phases and the alteration in the band gap is estimated. The versatile mechanical and electronic properties of Janus WXO monolayers together with their large piezoelectric response imply that these systems are interesting for several nanoelectronic applications.