Photonics / Fotonik
Permanent URI for this collectionhttps://hdl.handle.net/11147/2590
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Article Anisotropic Tunability of Vibrational Modes in Black Phosphorus Under Uniaxial Compressive/Tensile Strain(Wiley, 2023) Li, Hao; Kutlu, Tayfun; Carrascoso, Felix; Şahin, Hasan; Munuera, Carmen; Castellanos Gomez, AndresStrain engineering is a powerful strategy for tuning the optical, electrical, vibrational properties of 2D nanomaterials. In this work, a four-point bending apparatus is constructed to apply both compressive and tensile strain on 2D anisotropic black phosphorus flake. Further polarized Raman spectroscopy is used to study the vibrational modes of black phosphorus flakes under uniaxial strain applied along various crystalline orientations. Here, a strong anisotropic blue/redshift of A1g, B2g, and A2g modes is found under compressive/tensile strain, respectively. Interestingly, mode A1g exhibits the maximum/minimum shift while mode B2g and mode A2g present the minimum/maximum shift when the strain is applied along armchair/zigzag direction. Density functional theory calculations are carried out to investigate the anisotropic strain response mechanism, finding that the strain-induced regulation of the PP bond angle, bond length, and especially interlayer interaction has a giant influence on the Raman shift. A four-point bending apparatus is constructed to study the effect of uniaxial strain on the vibrational property of anisotropic black phosphorus. Particularly, strong anisotropy on the Raman blueshift/redshift rate upon compressive/tensile strain can be observed, which results from the strain-induced regulation of the bond angle, bond length, and interlayer interactions according to density functional theory calculation analysis.imagePreprint Electronic, Magnetic and Vibrational Properties of Single Layer Aluminum Oxide(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 Single Layer Res2h2: Stability, Raman Activity and Electronic Properties(Eskişehir Teknik Üniversitesi, 2018) Ünsal, Elif; Şahin, HasanIn this study, the structural, vibrational and electronic properties of the hydrogenated single layer of ReS2 are investigated byperforming the first principle calculations based on density functional theory. We found that the characteristic properties ofthe monolayer ReS2 can be manipulated upon the hydrogen functionalization. As the monolayer ReS2, the ReS2H2 hasdistorted 1T phase; however, the bonding in Re slab significantly varies with the hydrogenation. Our results demonstrate thatthe full-surface hydrogenation leads to an expansion in lattice and the Re4 tetramer-chains in the monolayer ReS2 areseparated into two dimers in the hydrogenated monolayer. It is calculated that the dynamically stable monolayer of ReS2H2has 26 Raman-active vibrational modes. Constant volume specific heat calculations are also performed and the resultsindicate that at high temperature, the monolayer ReS2 approaches to limit of 3R before the monolayer ReS2H2. By performingthe electronic band structure calculations, it is shown that when the ReS2 surface is fully hydrogenated, there occurs a directto indirect band gap transition and the semiconducting hydrogen-induced monolayer has a band gap of 0.74 eV.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: 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, HasanIn 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: 5Citation - Scopus: 6Toward Single-Layer Janus Crystals: Off-Balance Materials From Synthesis To Nanotechnology Applications(American Institute of Physics, 2021) Oğuztürk, H. Esra; Sözen, Yiğit; Akyol, Cansu; Özkendir İnanç, Dilce; Yıldız, Ümit Hakan; Şahin, HasanThe existence of things is directly related to their structural symmetry in a broad framework ranging from atoms to crystalline materials and from simple cells to complex organisms like humans. However, structural imbalance that occurs through natural or artificial means can provide completely different advantages. Molecules, crystals, and complex structures with structural imbalance constitute the family of Janus-type materials. This perspective provides a comprehensive discussion on the synthesis techniques of Janus-type materials, their use in fields from biology to materials science, and very recent studies on the family of 2D ultrathin graphene-like structures. We believe that, thanks to the advances in experimental techniques, the few-atom-sized off-balanced materials will be indispensable parts of the nanotechnology products that soon will be used in our daily lives.Article Citation - WoS: 8Citation - Scopus: 8Strain Tunable Band Structure of a New 2d Carbon Allotrope C-568(IOS Press, 2020) Gao, Qiang; Kang, Jun; Şahin, HasanRecently, C(568)has emerged as a new carbon allotrope, which shows semiconducting properties with a band gap around 1 eV and has attracted much attention. In this work, the external strain effects on the electronic properties of C(568)have been studied theoretically through first-principle calculations. The numerical results show that while in-plane uniaxial and biaxial strains both reduces the band gap of C(568)in case of tensile strain, their effects are quite different in the case of compressive strain. With increasing compressive uniaxial strain, the band gap of C(568)first increases, and then dramatically decreases. In contrast, the application of compressive biaxial strain up to -10% only leads to a slight increase of band gap. Moreover, an indirect-to-direct gap transition can be realized under both types of compressive strain. The results also show that the optical anisotropy of C(568)can be induced under uniaxial strain, while biaxial strain does not cause such an effect. These results indicate good strain tunability of the band structure of C-568, which could be helpful for the design and optimization of C-568-based nanodevices.Article Citation - WoS: 6Citation - Scopus: 6Novel Ultra-Thin Two-Dimensional Structures of Strontium Chloride(Royal Society of Chemistry, 2020) Akyol, Cansu; Başkurt, Mehmet; Şahin, HasanBy 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: 11Citation - Scopus: 12Prevalence of Oxygen Defects in an In-Plane Anisotropic Transition Metal Dichalcogenide(American Physical Society, 2020) Plumadore, Ryan; Boddison-Chouinard, Justin; Lopinski, Gregory; Modarresi, Mohsen; Potasz, Pawel; Luican-Mayer, Adina; Başkurt, Mehmet; Şahin, HasanAtomic scale defects in semiconductors enable their technological applications and realization of different quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS2. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by comparison of their topographic and spectroscopic signatures with ab initio calculations we determine their origin as oxygen atoms absorbed at lattice point defect sites. These results provide an atomic-scale view into the semiconducting transition metal dichalcogenides, paving the way toward understanding and engineering their properties.Article Citation - WoS: 20Citation - Scopus: 23Kagome-Like Silicene: a Novel Exotic Form of Two-Dimensional Epitaxial Silicon(Elsevier, 2020) Sassa, Yasmine; Johansson, Fredrik O. L.; Lindblad, Andreas; Yazdi, Milad G.; Simonov, Konstantin; Weissenrieder, Jonas; Le Lay, Guy; İyikanat, Fadıl; Şahin, HasanSince the discovery of graphene, intensive efforts have been made in search of novel two-dimensional (2D) materials. Decreasing the materials dimensionality to their ultimate thinness is a promising route to unveil new physical phenomena, and potentially improve the performance of devices. Among recent 2D materials, analogs of graphene, the group IV elements have attracted much attention for their unexpected and tunable physical properties. Depending on the growth conditions and substrates, several structures of silicene, germanene, and stanene can be formed. Here, we report the synthesis of a Kagome-like lattice of silicene on aluminum (1 1 1) substrates. We provide evidence of such an exotic 2D Si allotrope through scanning tunneling microscopy (STM) observations, high-resolution core-level (CL) and angle-resolved photoelectron spectroscopy (ARPES) measurements, along with Density Functional Theory calculations.