Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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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).Article Citation - WoS: 9Citation - Scopus: 18Improvement of Photophysical Properties of Cspbbr3 and Mn2+:cspb(br,cl)(3) Perovskite Nanocrystals by Sr2+ Doping for White Light-Emitting Diodes(American Chemical Society, 2022) Yüce, Hürriyet; Mandal, Mukunda; Yalçınkaya, Yenal; Andrienko, Denis; Demir, Mustafa MuammerAll-inorganic metal halide perovskite nanocrystals (NCs) having the general formula ABX(3), where A is a monovalent cation, for example, Cs+, B is a divalent cation, typically Pb2+, and X is Cl-, Br-, I-, or their binary mixture, show potential in optoelectronic devices. In this work, we explore the effect of B-site doping on the optoelectronic properties of CsPbX3 NCs (X = Br, Cl). First, the Pb2+ ions in the pristine CsPbBr3 NC are partially substituted by Mn2+ ions. The alkaline earth metal strontium is then doped on both pristine and the Mn2+-substituted NCs. We found that a small percentage of Sr2+ doping remarkably improves the photoluminescence quantum yield of CsPbBr3 and Mn2+-state emission in Mn2+:CsPb(Br,Cl)(3) NCs. Perovskite NC film/ poly(methyl methacrylate) composites with all four NC variants were used in a white light-emitting diode (WLED), where Sr2+ doping increased the luminous efficiency of the WLED by similar to 4.7%. We attribute this performance enhancement to a reduced defect density and an attenuated microstrain in the local NC structure.Article Citation - WoS: 3Citation - Scopus: 1Transition Metal Salt Promoted, Green, and High-Yield Synthesis of Silver Nanowires for Flexible Transparent Conductive Electrodes(Wiley-Blackwell, 2021) Sarısözen, Sema; Tertemiz, Necip Ayhan; Arıca, Tuğçe Aybüke; Polat, Nahit; Kocabaş, Çoşkun; Mert Balcı, Fadime; Balcı, SinanSilver nanowires (AgNWs) have attracted considerable interest from both academia and industry owing to their excellent electrical, optical, and chemical properties. For large-scale synthesis of AgNWs, the polyol method involving ethylene glycol, a toxic alcohol, has been widely used. We herein report on a facile, green, high yield, transition metal salt promoted, open atmosphere method for the synthesis of high quality AgNWs in a glycerol-water mixture. We have shown that transition metal salts have a strong influence on the morphology of AgNWs. Importantly, in the presence of copper(II) chloride, AgNWs with a high aspect ratio of around 400 (length, 36 μm; diameter, 90 nm) were obtained. Additionally, for the first time, we have demonstrated AgNWs based flexible transparent conductive electrodes (TCEs) on poly(sodium 4-styrenesulfonate) (PSS) treated polyethylene terephthalate (PET) substrate with a sheet resistance of 34 Ω/sq and transmittance of 91 % at 550 nm. The PSS layer on the PET substrate generated a highly hydrophilic surface, which boosts interaction of AgNWs with the PET surface. We envision that our results would play a significant role both in the synthesis of AgNWs with high aspect ratio and also in designing new rigid and flexible TCEs having high transmittance and low sheet resistance for applications especially in printable solar cells, organic light emitting diodes, and high performance flexible electronics.Article Citation - WoS: 2Citation - Scopus: 2Electronic Structure of Cyanocobalamin: Dft+qmc Study(Springer Verlag, 2017) Mayda, Selma; Kandemir, Zafer; Bulut, NejatWe study the electronic structure and the magnetic correlations of cyanocobalamin (C63H88CoN14O14P) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a semiconductor host. Here, we first determine the parameters of the Anderson Hamiltonian by performing density functional theory (DFT) calculations. Then, we use the quantum Monte Carlo (QMC) technique to obtain the electronic structure and the magnetic correlation functions for this effective model. We find that new electronic states, which correspond to impurity bound states, form above the lowest unoccupied level of the host semiconductor. These new states derive from the atomic orbitals at the cobalt site and the rest of the molecule. We observe that magnetic moments develop at the Co(3dν) orbitals and over the surrounding sites. We also observe that antiferromagnetic correlations exist between the Co (3dν) orbitals and the surrounding atoms. These antiferromagnetic correlations depend on the filling of the impurity bound states.Article Citation - WoS: 63Citation - Scopus: 64Vacancy Formation and Oxidation Characteristics of Single Layer Tis3(American Chemical Society, 2015) İyikanat, Fadıl; Şahin, Hasan; Senger, Ramazan Tugrul; Peeters, François M.The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 μB. The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O2, and O3. While O2 has the lowest binding energy with 0.05-0.07 eV, O3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O2 and O3 molecules.