Physics / Fizik
Permanent URI for this collectionhttps://hdl.handle.net/11147/6
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Article Citation - WoS: 3Citation - Scopus: 3Stable Single Layer Structures of Aluminum Oxide: Vibrational and Electronic Characterization of Magnetic Phases(Elsevier, 2022) Özyurt, A. Kutay; Molavali, Deniz; Şahin, HasanThe structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal that aluminum oxide forms a distorted octahedral structure (1T′-AlO2) in its single layer limit. It is also shown that surfaces of 1T′-AlO2 display magnetic behavior originating from the O atoms. While the ferromagnetic (FM) state is the most favorable magnetic order for 1T′-AlO2, transformation to a dynamically stable antiferromagnetic (AFM) state upon a slight distortion in the crystal structure is also possible. It is also shown that Raman activities (350–400 cm−1) obtained from the vibrational spectrum can be utilized to distinguish the possible magnetic phases of the crystal structure. Electronically, both FM and the AFM phases are semiconductors with an indirect band gap and they can form a type-III vdW heterojunction with graphene-like ultra-thin materials. Moreover, it is predicted that presence of oxygen defects that inevitably occur during synthesis and production do not alter the magnetic state, even at high vacancy density. Apparently, ultra-thin 1T′-AlO2 with its stable crystal structure, semiconducting nature and robust magnetic state is a quite promising material for nanoscale device applications.Article Citation - WoS: 7Citation - Scopus: 7Effects of Random Atomic Disorder on the Magnetic Stability of Graphene Nanoribbons With Zigzag Edges(American Physical Society, 2018) Çakmak, Korhan Ertan; Altıntaş, Abdulmenaf; Güçlü, Alev DevrimWe investigate the effects of randomly distributed atomic defects on the magnetic properties of graphene nanoribbons with zigzag edges using an extended mean-field Hubbard model. For a balanced defect distribution among the sublattices of the honeycomb lattice in the bulk region of the ribbon, the ground-state antiferromagnetism of the edge states remains unaffected. By analyzing the excitation spectrum, we show that while the antiferromagnetic ground state is susceptible to single spin-flip excitations from edge states to magnetic defect states at low defect concentrations, its overall stability is enhanced with respect to the ferromagnetic phase.Article Citation - WoS: 134Citation - Scopus: 137Structural, Vibrational, and Electronic Properties of Single-Layer Hexagonal Crystals of Group Iv and V Elements(American Physical Society, 2018) Özdamar, Burak; Özbal, Gözde; Çınar, Mustafa Neşet; Sevim, Koray; Kurt, Gizem; Kaya, Birnur; Sevinçli, HaldunUsing first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula A2B2, where A and B belong to groups IV and V, respectively (A=C, Si, Ge, Sn, Pb; B=N, P, As, Sb, Bi). Two structural symmetries of hexagonal lattices P6m2 and P3m1 are shown to be dynamically stable, named as α- and β -phases correspondingly. Both phases have similar cohesive energies, and the α phase is found to be energetically favorable for structures except CP, CAs, CSb, and CBi, for which the β phase is favored. The effects of spin-orbit coupling and Hartree-Fock corrections to exchange correlation are included to elucidate the electronic structures. All structures are semiconductors except CBi and PbN, which have metallic character. SiBi, GeBi, and SnBi have direct band gaps, whereas the remaining semiconductor structures have indirect band gaps. All structures have quartic dispersion in their valence bands, some of which make the valence band maximum and resemble a mexican-hat shape. SnAs and PbAs have purely quartic valence band edges, i.e., E-αk4, a property reported for the first time. The predicted materials are candidates for a variety of applications. Owing to their wide band gaps, CP, SiN, SiP, SiAs, GeN, GeP can find their applications in optoelectronics. The relative band positions qualify a number of the structures as suitable for water splitting, where CN and SiAs are favorable at all pH values. Structures with quartic band edges are expected to be efficient for thermoelectric applications.Article Citation - WoS: 28Citation - Scopus: 30P3HT-graphene bilayer electrode for Schottky junction photodetectors(IOP Publishing Ltd., 2018) Aydın, Hasan; Kalkan, Sırrı Batuhan; Varlıklı, Canan; Çelebi, CemWe have investigated the effect of a poly (3-hexylthiophene-2.5-diyl)(P3HT)-graphene bilayer electrode on the photoresponsivity characteristics of Si-based Schottky photodetectors. P3HT, which is known to be an electron donor and absorb light in the visible spectrum, was placed on CVD grown graphene by dip-coating method. The results of the UV-vis and Raman spectroscopy measurements have been evaluated to confirm the optical and electronic modification of graphene by the P3HT thin film. Current-voltage measurements of graphene/Si and P3HT-graphene/Si revealed rectification behavior confirming a Schottky junction formation at the graphene/Si interface. Time-resolved photocurrent spectroscopy measurements showed the devices had excellent durability and a fast response speed. We found that the maximum spectral photoresponsivity of the P3HT-graphene/Si photodetector increased more than three orders of magnitude compared to that of the bare graphene/Si photodetector. The observed increment in the photoresponsivity of the P3HT-graphene/Si samples was attributed to the charge transfer doping from P3HT to graphene within the spectral range between near-ultraviolet and near-infrared. Furthermore, the P3HT-graphene electrode was found to improve the specific detectivity and noise equivalent power of graphene/Si photodetectors. The obtained results showed that the P3HT-graphene bilayer electrodes significantly improved the photoresponsivity characteristics of our samples and thus can be used as a functional component in Si-based optoelectronic device applications.Article Citation - WoS: 6Citation - Scopus: 6Few-Layer Mos2 as Nitrogen Protective Barrier(IOP Publishing Ltd., 2017) Akbalı, Barış; Yanılmaz, Alper; Tomak, Aysel; Tongay, Sefaattin; Çelebi, Cem; Şahin, HasanWe report experimental and theoretical investigations of the observed barrier behavior of few-layer MoS2 against nitrogenation. Owing to its low-strength shearing, low friction coefficient, and high lubricity, MoS2 exhibits the demeanor of a natural N-resistant coating material. Raman spectroscopy is done to determine the coating capability of MoS2 on graphene. Surface morphology of our MoS2/graphene heterostructure is characterized by using optical microscopy, scanning electron microscopy, and atomic force microscopy. In addition, density functional theory-based calculations are performed to understand the energy barrier performance of MoS2 against nitrogenation. The penetration of nitrogen atoms through a defect-free MoS2 layer is prevented by a very high vertical diffusion barrier, indicating that MoS2 can serve as a protective layer for the nitrogenation of graphene. Our experimental and theoretical results show that MoS2 material can be used both as an efficient nanocoating material and as a nanoscale mask for selective nitrogenation of graphene layer.Article Citation - WoS: 7Citation - Scopus: 7Effects of Interedge Scattering on the Wigner Crystallization in Graphene Nanoribbons(American Physical Society, 2017) Modarresi, Mohsen; Güçlü, Alev DevrimWe investigate the effects of coupling between the two zigzag edges of graphene nanoribbons on the Wigner crystallization of electrons and holes using a combination of tight-binding, mean-field Hubbard and many-body configuration interaction methods. We show that the thickness of the nanoribbon plays a crucial role in the formation of Wigner crystal. For ribbon widths smaller than 16 Å, increased kinetic energy overcomes the long-range Coulomb repulsion and suppresses the Wigner crystallization. For wider ribbons up to 38 Å wide, strong Wigner localization is observed for an even number of electrons, revealing an even-odd effect also found in the Coulomb-blockade addition spectrum. Interedge correlations are found to be strong enough to allow simultaneous crystallization on both edges, although an applied electric field can decouple the two edges. Finally, we show that Wigner crystallization can also occur for holes, albeit weaker than for electrons.Article Citation - WoS: 8Citation - Scopus: 8Effects of Long-Range Disorder and Electronic Interactions on the Optical Properties of Graphene Quantum Dots(American Physical Society, 2017) Altıntaş, Abdulmenaf; Çakmak, K. E.; Güçlü, Alev DevrimWe theoretically investigate the effects of long-range disorder and electron-electron interactions on the optical properties of hexagonal armchair graphene quantum dots consisting of up to 10 806 atoms. The numerical calculations are performed using a combination of tight-binding, mean-field Hubbard, and configuration interaction methods. Imperfections in the graphene quantum dots are modeled as a long-range random potential landscape, giving rise to electron-hole puddles. We show that, when the electron-hole puddles are present, the tight-binding method gives a poor description of the low-energy absorption spectra compared to mean-field and configuration interaction calculation results. As the size of the graphene quantum dot is increased, the universal optical conductivity limit can be observed in the absorption spectrum. When disorder is present, the calculated absorption spectrum approaches the experimental results for isolated monolayers of graphene sheets.Article Citation - WoS: 16Citation - Scopus: 16Magnetic Phases of Graphene Nanoribbons Under Potential Fluctuations(American Physical Society, 2016) Özdemir, Hakan Ulaş; Altıntaş, Abdulmenaf; Güçlü, Alev DevrimWe investigate the effects of long-range potential fluctuations and electron-electron interactions on the electronic and magnetic properties of graphene nanoribbons with zigzag edges using an extended mean-field Hubbard model. We show that electron-electron interactions make the edge states robust against potential fluctuations. When the disorder is strong enough, the presence of electron-hole puddles induces a magnetic phase transition from antiferromagnetically coupled edge states to ferromagnetic coupling, in agreement with recent experimental results.Article Citation - WoS: 4Citation - Scopus: 4Wigner Crystallization at Graphene Edges(American Physical Society, 2016) Güçlü, Alev DevrimUsing many-body configuration interaction techniques, we show that Wigner crystallization occurs at the zigzag edges of graphene at surprisingly high electronic densities up to 0.8nm-1. In contrast with one-dimensional electron gas, the flatband structure of the edge states makes the system interaction dominated, facilitating electronic localization. The resulting Wigner crystal manifests itself in pair-correlation functions, and evolves smoothly as the edge electron density is lowered. We also show that the crystallization affects the magnetization of the edges. While the edges are fully polarized when the system is charge neutral (i.e., high density), above the critical density, the spin-spin correlations between neighboring electrons go through a smooth transition from antiferromagnetic to magnetic coupling as the electronic density is lowered.Article Citation - WoS: 4Citation - Scopus: 4Effect of Aromatic Sams Molecules on Graphene/Silicon Schottky Diode Performance(Electrochemical Society, Inc., 2016) Yağmurcukardeş, Nesli; Aydın, Hasan; Can, Mustafa; Yanılmaz, Alper; Mermer, Ömer; Okur, Salih; Selamet, YusufAu/n-Si/Graphene/Au Schottky diodes were fabricated by transferring atmospheric pressure chemical vapor deposited (APCVD) graphene on silicon substrates. Graphene/n-Si interface properties were improved by using 5-[(3-methylphenyl)(phenyl) amino]isophthalic acid (MePIFA) and 5-(diphenyl)amino]isophthalic acid (DPIFA) aromatic self-assembled monolayer (SAM) molecules. The surface morphologies of modified and non-modified films were investigated by atomic force microscopy and scanning electron microscopy. The surface potential characteristics were obtained by Kelvin-probe force microscopy and found as 0.158 V, 0.188 V and 0,383 V as a result of SAMs modification. The ideality factors of n-Si/Graphene, n-Si/MePIFA/Graphene and n-Si/DPIFA/Graphene diodes were found as 1.07, 1.13 and 1.15, respectively. Due to the chain length of aromatic organic MePIFA and DPIFA molecules, also the barrier height φB values of the devices were decreased. While the barrier height of n-Si/Graphene diode was obtained as 0.931 eV, n-Si/MePIFA/Graphene and n-Si/DPIFA/Graphene diodes have barrier height of 0.820 and 0.720 eV, respectively.