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: 1Citation - Scopus: 1A Multi-Layered Graphene Based Gas Sensor Platform for Discrimination of Volatile Organic Compounds Via Differential Intercalation(Royal Society of Chemistry, 2023) Özkendir İnanç, Dilce; Ng, Zhi Kai; Yıldız, Ümit Hakan; Keleş, Berfin; Vardar, Gökay; Şahin, Hasan; Tsang, Siu Hon; Palaniappan, Alagappan; Yıldız, Ümit Hakan; Teo, Eht; 04.01. Department of Chemistry; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologySelective and sensitive detection of volatile organic compounds (VOCs) is of critical importance for environmental monitoring, disease diagnosis and industrial applications. Among VOCs, assay development for primary alcohols has captured significant research attention since their toxicity causes adverse effects on gastrointestinal and central nerve systems, resulting in irreversible blindness, and coma, and can be even fatal at high exposure levels. However, selective detection of primary alcohols is extremely challenging owing to the similarity in their molecular structure and characteristic groups. Herein, we have attempted to investigate the differential methanol (MeOH)-ethanol (EtOH) discriminative properties of single-layer, bi-layer, and multi-layer graphene morphologies. Chemiresistors fabricated using the three morphologies of graphene illustrate discriminative MeOH-EtOH responses, which is attributed to the phenomenon of differential intercalation of MeOH within layered graphene morphologies as compared to that of EtOH. This hypothesis is verified by density functional theory calculations, which revealed that the adsorption of EtOH molecules on the graphene surface is more energetically favorable as compared to that of MeOH molecules, thereby inhibiting their intercalation within the layered graphene morphologies. It is further evaluated that the degree of MeOH intercalation increases with increasing layers of graphene for obtaining differential MeOH-EtOH responses. Experimental results suggest possibilities to develop selective and sensitive MeOH assays fabricated using various graphene morphologies in a combinatorial sensor array format.Article Citation - WoS: 2Citation - Scopus: 2Magnetic Single-Layer Nanoribbons of Manganese Oxide: Edge- and Width-Dependent Electronic Properties(Royal Society of Chemistry, 2022) Sözen, Yiğit; Topkıran, Uğur; Sözen, Yiğit; Şahin, Hasan; 01. Izmir Institute of Technology; 04.04. Department of Photonics; 04. Faculty of ScienceIn the present work, the structural, magnetic, and electronic properties of the two- and one-dimensional honeycomb structures of recently synthesized MnO [Zhang et al., Hexagonal metal oxide monolayers derived from the metal-gas interface, Nat. Mater., 2021, 20, 1073-1078] are investigated by using first-principles calculations. Our calculations show that the single-layer 2D MnO crystal has a degenerate antiferromagnetic (AFM) ground state and a relatively less favorable ferromagnetic (FM) state. In addition, the magnetic anisotropy calculations unveil that the easy-axis direction for magnetism originating from unpaired electron states in manganese atoms is normal to the crystal plane. Electronically, while the FM MnO is a direct semiconductor with a narrow bandgap, AFM phases display large indirect bandgap semiconducting behavior. Moreover, the calculations on nanoribbons of MnO reveal that zigzag-edged ribbons display metallic behaviors, whereas armchair-edged nanoribbons are semiconductors. Magnetically, for both zigzag- or armchair-edged nanoribbons, the AFM order perpendicular to the nanoribbon growth direction is found to be favorable over the other AFM and FM orders. Moreover, depending on the edge symmetry and ribbon width, forbidden bandgap values of nanoribbons display distinct family behaviors.Article Citation - WoS: 6Citation - Scopus: 7Interface-Dependent Phononic and Optical Properties of Geo/Moso Heterostructures(Royal Society of Chemistry, 2022) Yağmurcukardeş, Mehmet; Sözen, Yiğit; Sözen, Yiğit; Peeters, François M.; Şahin, Hasan; Şahin, Hasan; Yağmurcukardeş, Mehmet; 04.04. Department of Photonics; 01. Izmir Institute of Technology; 04. Faculty of ScienceThe interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G0W0 approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low-and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques.Article Citation - WoS: 10Citation - Scopus: 10Vibrational and Optical Identification of Geo2 and Geo Single Layers: a First-Principles Study(Royal Society of Chemistry, 2021) Sözen, Yiğit; Yağmurcukardeş, Mehmet; Şahin, Hasan; 04.04. Department of Photonics; 01. Izmir Institute of Technology; 04. Faculty of ScienceIn the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.Article Citation - WoS: 2Citation - Scopus: 2Ultra-Thin Structures of Manganese Fluorides: Conversion From Manganese Dichalcogenides by Fluorination(Royal Society of Chemistry, 2021) Şahin, Hasan; Nair, Rahul R.; Peeters, François M.; Şahin, Hasan; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyIn this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.Article Citation - WoS: 5Citation - Scopus: 5Raman and Optical Characteristics of Van Der Waals Heterostructures of Single Layers of Gap and Gase: a First-Principles Study(Royal Society of Chemistry, 2021) Sözen, Yiğit; Şahin, Hasan; 01. Izmir Institute of Technology; 04.04. Department of Photonics; 04. Faculty of ScienceOne of the effective methods to modulate or improve the fundamental properties of 2D van der Waals materials is building their heterostructures. In this study, we employ first-principles calculations based on density functional theory to predict the ground state properties of vertically aligned single layer crystals of GaP and GaSe. First, it is shown that, depending on the intimate contact atoms in GaP, the crystal formation of heterostructures displaying characteristics of type-I and type-II heterojunctions is possible. Here, the quasiparticle bandgaps for the spatially direct and indirect electronic transitions are calculated to be 2.70 and 1.78 eV, respectively. Vibrational analysis not only reveals the dynamic stability of the heterostructures but also allows the calculation of the Raman activity spectrum of each structure, providing a fingerprint of the stacking type. In addition, by solving the BSE equation on top of G(0)W(0) approximation, the optical gaps, reflectance and transmittance spectra of the heterostructures are determined. The calculated absorption spectra demonstrate that the spectral position and characteristics of the optical transitions are altered depending on the heterojunction type. Furthermore, it is found that the interband and intraband transitions in the GaP/GaSe heterostructures can also be monitored via their reflectance and transmittance spectra.Article Citation - WoS: 6Citation - Scopus: 6Novel Ultra-Thin Two-Dimensional Structures of Strontium Chloride(Royal Society of Chemistry, 2020) Akyol, Cansu; Şahin, Hasan; Başkurt, Mehmet; Şahin, Hasan; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyBy performing density functional theory-based calculations, possible stable ultra-thin crystal structures of SrCl(2)are investigated. Phonon calculations reveal that, among the possible crystal structures, three different phases; namely 1H, 1T, and square, are dynamically stable. In addition,ab initiomolecular dynamics calculations show that these three phases are thermally stable up to well above room temperature. Another important stability factor of crystals, the chemical inertness against abundant molecules in the atmosphere, such as N-2, O-2, H2O, and CO2, is also investigated. The analysis shows that SrCl(2)single-layers are chemically stable against these molecules. Moreover, it is determined that in contact with H2O and CO2, ultra-thin SrCl(2)sheets display unique electronic features, allowing them to be used in sensing applications. It is also shown that single layers of SrCl(2)crystals, all having a wide electronic band gap, can form type-I and type-II vertical van der Waals heterostructures with well-known 2D materials such as MoS2, WSe2, and h-BN.Article Citation - WoS: 24Citation - Scopus: 24Defect Tolerant and Dimension Dependent Ferromagnetism in Mnse2(Royal Society of Chemistry, 2019) Eren, İsmail; Eren, İsmail; İyikanat, Fadıl; Şahin, Hasan; Şahin, Hasan; 04.05. Department of Pyhsics; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyBy performing density functional theory-based calculations, we investigate the structural, vibrational, electronic and magnetic properties of 2D monolayers, nanoribbons and quantum dots of MnSe2. Vibrational spectrum analysis reveals the dynamical stability of not only ferromagnetic but also antiferromagnetic phases of single layer MnSe2 crystal structures. Electronically, calculations show that 1T-MnSe2 is a ferromagnetic structure displaying metallic behavior. It is also found that the structure preserves its dynamical stability and metallic behavior even under the presence of high density Se vacancies. Moreover, it was predicted that, differing from the 2D MnSe2, metal-metal interaction driven reconstructions result in ferromagnetic-to-antiferromagnetic crossover in the ground state of nanoribbons and quantum dots. With its robust ferromagnetic metallic character in the 2D ultra-thin limit and dimension-dependent magnetic properties, MnSe2 is an important candidate for spintronic device applications.Article Citation - WoS: 3Citation - Scopus: 3Hydrogenated Derivatives of Hexacoordinated Metallic Cu2si Monolayer(Royal Society of Chemistry, 2018) Ünsal, Elif; Şahin, Hasan; Şahin, Hasan; Senger, Ramazan Tuğrul; Senger, Ramazan Tuğrul; 04.04. Department of Photonics; 04.05. Department of Pyhsics; 04. Faculty of Science; 01. Izmir Institute of TechnologyHerein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer. Pristine Cu2Si, a metallic monolayer, has a planar hexacoordinate structure. Calculations revealed that the most favorable position of a single H atom on the Cu2Si monolayer is at the top of a Si site. Derivatives of Cu2Si monolayer with various H concentrations were investigated, and by performing phonon calculations, it was found that there are three stable hydrogenated structures. Specific heat of these monolayers was found to increase with the hydrogen concentration at temperatures higher than 100 K. Electronically, the hydrogenated derivatives of Cu2Si monolayer preserve the metallic character.Article Citation - WoS: 15Citation - Scopus: 16Monitoring the Crystal Orientation of Black-Arsenic Via Vibrational Spectra(Royal Society of Chemistry, 2019) Kandemir, Ali; İyikanat, Fadıl; Şahin, Hasan; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyIn this study, the structural, mechanical, and vibrational properties of a recently discovered anisotropic ultra-thin material, black-arsenic (b-As), are investigated by using density functional theory. Direction dependent elastic constants such as in-plane stiffness, Young's modulus and Poisson's ratio of single-layer b-As are calculated and compared with those of the structural cousin black-phosphorus (b-P). The calculated Poisson's ratio of b-As for the zigzag direction is nearly 1, which is quite higher than that of b-P, 0.65. Besides, it is found that all the three elastic constants are highly anisotropic and their values in the zigzag direction are almost three times higher than that of the armchair direction. The mechanical strength of the material is also calculated and high-toughness is seen in both armchair and zigzag directions. It is revealed that the material is quite stiff against straining along the zigzag direction; in contrast, it is quite flexible along the armchair direction. Vibrational stability analysis shows that the material is stable up to 9% biaxially applied strain, and 12% and 45% uniaxially applied strain in the zigzag and armchair directions, respectively. Furthermore, the prominent Raman active peaks of the b-As structure show strong anisotropy in the strain dependent vibrational spectra and they can also be used for easy-determination of the crystal orientation of b-As from Raman measurements.