Photonics / Fotonik

Permanent URI for this collectionhttps://hdl.handle.net/11147/2590

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Citation - WoS: 2
Citation - Scopus: 3
1-Octanol Is a Functional Impurity Modifying Particle Size and Photophysical Properties of Colloidal Zncdsse/Zns Nanocrystals
(American Chemical Society, 2021) Sevim Ünlütürk, Seçil; Çağır, Ali; Varlıklı, Canan; Özçelik, Serdar
Impurities in trioctylphophine (TOP) strongly affect nanocrystal synthesis. 1-Octanol among other contaminants in TOP is identified for the first time as a functional impurity by H-1 NMR. The deliberate addition of 1-octanol into trioctylphosphine reduced particle size and modified photophysical properties of ZnCdSSe/ZnS colloidal nanocrystals. NMR analysis furthermore revealed that 1-octanol is bonded to the nanocrystal surfaces. The ratio of integrals for the O-CH2 protons of 1-octanol, which is the lowest compared to the other ligands, suggests that 1-octanol plays a critical role to tune the particle size of nanocrystals. The increased amount of 1-octanol added into TOP reduces the particle size from 9.8 to 7.2 nm, causing a progressive blue shift in the UV-vis and PL spectra but leaving the alloy composition unaffected. The rate of nonradiative processes is enhanced with the amount of 1-octanol added into TOP, correlating with higher dislocation density observed in the nanocrystals. As a conclusion, 1-octanol is proposed as a functional impurity that varies particle size and nonradiative photophysical processes in the ZnCdSSe/ZnS colloidal nanocrystals.
Citation - WoS: 37
Citation - Scopus: 36
2d Vibrational Properties of Epitaxial Silicene on Ag(111)
(IOP Publishing Ltd., 2017-03) Solonenko, Dmytro; Gordan, Ovidiu D.; Le Lay, Guy; Şahin, Hasan; Cahangirov, Seymur; Zahn, Dietrich R. T.; Vogt, Patrick
The two-dimensional silicon allotrope, silicene, could spur the development of new and original concepts in Si-based nanotechnology. Up to now silicene can only be epitaxially synthesized on a supporting substrate such as Ag(111). Even though the structural and electronic properties of these epitaxial silicene layers have been intensively studied, very little is known about its vibrational characteristics. Here, we present a detailed study of epitaxial silicene on Ag(111) using in situ Raman spectroscopy, which is one of the most extensively employed experimental techniques to characterize 2D materials, such as graphene, transition metal dichalcogenides, and black phosphorous. The vibrational fingerprint of epitaxial silicene, in contrast to all previous interpretations, is characterized by three distinct phonon modes with A and E symmetries. Both, energies and symmetries of theses modes are confirmed by ab initio theory calculations. The temperature dependent spectral evolution of these modes demonstrates unique thermal properties of epitaxial silicene and a significant electron-phonon coupling. These results unambiguously support the purely two-dimensional character of epitaxial silicene up to about 300°C, whereupon a 2D-to-3D phase transition takes place. The detailed fingerprint of epitaxial silicene will allow us to identify it in different environments or to study its modifications.
Citation - WoS: 16
Citation - Scopus: 17
Ab Initio and Semiempirical Modeling of Excitons and Trions in Monolayer Tis3
(American Physical Society, 2018-08) Torun, Engin; Şahin, Hasan; Chaves, A.; Wirtz, Ludger; Peeters, François M.
We explore the electronic and the optical properties of monolayer TiS3, which shows in-plane anisotropy and is composed of a chain-like structure along one of the lattice directions. Together with its robust direct band gap, which changes very slightly with stacking order and with the thickness of the sample, the anisotropic physical properties of TiS3 make the material very attractive for various device applications. In this study, we present a detailed investigation on the effect of the crystal anisotropy on the excitons and the trions of the TiS3 monolayer. We use many-body perturbation theory to calculate the absorption spectrum of anisotropic TiS3 monolayer by solving the Bethe-Salpeter equation. In parallel, we implement and use a Wannier-Mott model for the excitons that takes into account the anisotropic effective masses and Coulomb screening, which are obtained from ab initio calculations. This model is then extended for the investigation of trion states of monolayer TiS3. Our calculations indicate that the absorption spectrum of monolayer TiS3 drastically depends on the polarization of the incoming light, which excites different excitons with distinct binding energies. In addition, the binding energies of positively and the negatively charged trions are observed to be distinct and they exhibit an anisotropic probability density distribution.
Citation - WoS: 1
Citation - Scopus: 1
Adsorption and Diffusion Characteristics of Lithium on Hydrogenated ?- and Ss-Silicene
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017-08) İyikanat, Fadıl; Kandemir, Ali; Bacaksız, Cihan; Şahin, Hasan
Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.
Citation - WoS: 13
Citation - Scopus: 13
Analysis of Illumination Dependent Electrical Characteristics of Α- Styryl Substituted Bodipy Dye-Based Hybrid Heterojunction
(Springer, 2021) Kaplan, Nazmiye; Taşcı, Enis; Emrullahoğlu, Mustafa; Gökçe, Halil; Tuğluoğlu, Nihat; Eymur, Serkan
The alpha-styryl substituted BODIPY compound (BDP-Sty) was synthesized and characterized. The optimize ground state structure, HOMO and LUMO simulations, MEP surface map, and various molecular descriptors of the isolated BDP-Sty compound were investigated by Density Functional Theory at the B3LYP/6-311G (d,p) level. The reverse and forward bias current-voltage (I-V) characteristics of the Au/BDP-Sty/n-Si/In diode showed Schottky diode-like characteristics. An ideality factor (n) and barrier height (phi(b)) values of prepared diode for dark were found as 2.32 and 0.828, respectively. The series resistance (R-s) values were attained from the dV/dln(I) plot and Cheung's H(I) function and their values found for dark as 4.95 k omega and 4.59 k omega, respectively. The lnI - lnV and ln(I-R) - V-R(1/2) characteristics of the Au/BDP-Sty/n-Si/In diode reveal that the conduction mechanism is ohmic at low voltage and that of trap-filled space charge limited current and space charge limited current at higher voltage. The characteristic photodiode parameters of the prepared diode such as open circuit voltage (V-oc), short circuit current density (J(sc)), and photosensitivity (S) have also been investigated. All these results indicate the applicability for Au/BDP-Sty/n-Si/In diode in the field optoelectronic device applications.
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, Andres
Strain 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.image
Citation - WoS: 2
Citation - Scopus: 2
Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism
(Elsevier Ltd., 2017-04) Yağmurcukardeş, Mehmet; Kıymaz, D.; Zafer, C.; Senger, Ramazan Tuğrul; Şahin, Hasan
Low-dimensional Poly 3-hexylthiophene-2,5-diyl (P3HT) structures that serve efficient exciton dissociation in organic solar cells, play a major role in increasing the charge collection, and hence, the efficiency of organic devices. In this study, we theoretically and experimentally investigate the Dichlorobenzene (DCB)-assisted formation of P3HT nanowires. Our experiments show that the solution of DCB molecules drive randomly oriented P3HT polymers to form well-stacked nanowires by stabilizing tail-tail and π−π interactions. Here the question is how DCB molecules migrate into the P3HT layers while forming the nanowire structure. Our density functional theory-based calculations reveal that the vertical migration of the DCB molecules between P3HT layers is forbidden due to a high energy barrier that stems from strong alkyl chain-DCB interaction. In contrast to vertical diffusion, lateral diffusion of DCB molecules in between P3HT layers is much more likely. Our results show that migration of a DCB molecule occurs through the alkyl groups with a low energy barrier. Therefore, laterally diffused DCB molecules assist nucleation of top-to-top stacking of P3HT polymers and formation of well-ordered nanowires.
Citation - WoS: 66
Citation - Scopus: 66
Bilayers of Janus Wsse: Monitoring the Stacking Type: Via the Vibrational Spectrum
(Royal Society of Chemistry, 2018) Kandemir, Ali; Şahin, Hasan
Motivated by the recent successful synthesis of Janus type single layers of transition metal dichalcogenides, we investigate the stability, vibrational and electronic properties of the Janus single layer structure of WSSe and its bilayers by means of density functional theory. The structural and vibrational analysis show that the Janus single layer of WSSe forms a dynamically stable structure in the 2H phase. Owing to its non-centrosymmetric structure, the Janus WSSe single layer has two in-plane (E) and two out-of-plane (A) Raman active phonon modes. The eigen-frequencies of the prominent Raman active modes are calculated to be 277 (A) and 322 (E) cm-1. Similar to single layer WS2 and WSe2, Janus WSSe is a direct band gap semiconductor that has two electronically different faces. In addition, the possible bilayer stacking orders of the Janus WSSe single layers are investigated. It is found that there are 3 stacking types of bilayer Janus WSSe and each stacking type has distinctive Raman characteristics in its vibrational spectrum. Our results show that thanks to the vibrational characteristics, which stem from the distinctive interlayer interactions at different sides, the stability and stacking types of the bilayer of WSSe Janus structure can be monitored.
Citation - WoS: 26
Citation - Scopus: 28
Biocomposite Scaffolds for 3d Cell Culture: Propolis Enriched Polyvinyl Alcohol Nanofibers Favoring Cell Adhesion
(John Wiley and Sons Inc., 2021-05) Bilginer, Rumeysa; Özkendir İnanç, Dilce; Yıldız, Ümit Hakan; Arslan Yıldız, Ahu
The objective of this work is generation of propolis/polyvinyl alcohol (PVA) scaffold by electrospinning for 3D cell culture. Here, PVA used as co-spinning agent since propolis alone cannot be easily processed by electrospinning methodology. Propolis takes charge in maximizing biological aspect of scaffold to facilitate cell attachment and proliferation. Morphological analysis showed size of the electrospun nanofibers varied between 172-523 nm and 345-687 nm in diameter, for non-crosslinked and crosslinked scaffolds, respectively. Incorporation of propolis resulted in desired surface properties of hybrid matrix, where hybrid scaffolds highly favored protein adsorption. To examine cell compatibility, NIH-3T3 and HeLa cells were seeded on propolis/PVA hybrid scaffold. Results confirmed that integration of propolis supported cell adhesion and cell proliferation. Also, results indicated electrospun propolis/PVA hybrid scaffold provide suitable microenvironment for cell culturing. Therefore, developed hybrid scaffold could be considered as potential candidate for 3D cell culture and tissue engineering.
Citation - WoS: 22
Citation - Scopus: 22
Bodipy-Vinyl Dibromides as Triplet Sensitisers for Photodynamic Therapy and Triplet-Triplet Annihilation Upconversion
(Royal Society of Chemistry, 2021) Dartar, Suay; Üçüncü, Muhammed; Karakuş, Erman; Hou, Yuqi; Zhao, Jianzhang; Emrullahoğlu, Mustafa
We devised a new generation of halogen-based triplet sensitisers comprising geminal dibromides at the vinyl backbone of a BODIPY fluorophore. Incorporating geminal dibromides into the pi-conjugation of BODIPY enhanced intersystem crossing due to the heavy atom effect, which in turn improved the extent of excited triplet states.
Citation - WoS: 25
Citation - Scopus: 25
Colloidal Bimetallic Nanorings for Strong Plasmon Exciton Coupling
(American Chemical Society, 2020) Güvenç, Çetin Meriç; Mert Balcı, Fadime; Sarısözen, Sema; Polat, Nahit; Balcı, Sinan
Nobel-metal nanostructures strongly localize and manipulate light at nanoscale dimension by supporting surface plasmon polaritons. In fact, the optical properties of the nobel-metal nanostructures strongly depend on their morphology and composition. Until now, various metal nanostructures such as nanocubes, nanoprisms, nanorods, and recently hollow nanostructures have been demonstrated. In addition, the plasmonic field can be further enhanced at nanoparticle dimers and aggregates because of highly localized and intense optical fields, which is known as "plasmonic hot spots". However, colloidally synthesized and circular-shaped nanoring nanostructures with plasmonic hot spots are still lacking. We, herein, show for the first time that colloidal bimetallic nanorings with plasmonic nanocavities and tunable plasmon resonance wavelengths can be synthesized via colloidal synthesis and galvanic replacement reactions. In addition, in the strong coupling regime, plasmons in nanorings and excitons in J-aggregates interact strongly and nanoring-shaped colloidal plexcitonic nanoparticles are demonstrated. The results reveal that the optical properties of the nanoring and the onset of strong coupling can be tamed by the galvanic replacement reaction. Further, the plasmonic nanocavity in the nanorings has immense potential for applications in sensing and spectroscopy because of the space, enclosed by the plasmonic nanocavity, is empty and accessible to a variety of molecules, ions, and quantum dots.
Citation - WoS: 34
Citation - Scopus: 35
Colloidal Nanodisk Shaped Plexcitonic Nanoparticles With Large Rabi Splitting Energies
(American Chemical Society, 2019) Mert Balcı, Fadime; Sarısözen, Sema; Polat, Nahit; Balcı, Sinan
When plasmons supported by metal nanoparticles interact strongly with molecular excitons or excitons of semiconducting quantum dots, plexcitons are formed in the strong coupling regime. The hybrid plexcitonic nanoparticles with a wide range of sizes and shapes have been synthesized by using wet chemistry methods or have been fabricated on solid substrates by using lithographic techniques. In order to deeply understand plasmon-exciton interaction at the nanoscale dimension and boost the performance of nanophotonic devices made of plexcitonic nanoparticles, new types of plexcitonic nanoparticles with tunable optical properties and outstanding stability at room temperature are urgently needed. Herein, we for the first time report pure colloidal nanodisk shaped plexcitonic nanoparticles with very large Rabi splitting energies, i.e., more than 350 meV. We synthesize silver nanoprisms by using seed mediated synthesis and then convert nanoprisms to nanodisks at a high temperature. Localized plasmon resonance of the silver nanodisk in the visible spectrum can be effectively tuned by heating. Subsequently, self-assembly of J-aggregate dyes on plasmonic nanodisks produces plexcitonic nanoparticles. We envision that colloidal nanodisk shaped plexcitonic nanoparticles with very large Rabi splitting energies and outstanding stability at room temperature will enlarge the application of plexcitonic nanoparticles in a variety of fields such as polariton laser, biosensor, plasmon molecular nanodevices, and energy flow at nanoscale dimensions.
Citation - WoS: 4
Citation - Scopus: 4
Color-Tunable All-Inorganic Cspbbr3 Perovskites Nanoplatelet Films for Photovoltaic Devices
(American Chemical Society, 2019) Özcan, Mehmet; Özen, Sercan; Topçu, Gökhan; Demir, Mustafa Muammer; Şahin, Hasan
Herein, we demonstrate a novel coating approach to fabricate CsPbBr3 perovskite nanoplatelet film with heat-free process via electrospraying from precursor solution. A detailed study is carried out to determine the effect of various parameters such as ligand concentration, electric field, flow rate, etc. on the optical properties. By controlling the volume ratios of the oleylamine (OAm) and oleic acid (OA), the coalescing and thickness of the resulting nanoplatelets can be readily tuned that results in control over emission in the range of 100 nm without any antisolvent crystallization or heating processes. The varying electrical field and flow rate was found as inefficient on the emission characteristics of the films. In addition, the crystal films were obtained under ambient conditions on the ITO coated glass surfaces as in the desired pattern. As a result, we demonstrated a facile and reproducible way of synthesizing and coating of CsPbBr3 perovskite nanoplatelets which is suitable for large-scale production. In this method, the ability of tuning the degree of quantum confinement for perovskite nanoplatelets is promising approach for the one-step fabrication of crystal films that may enable the use in optoelectronics.
Citation - WoS: 4
Citation - Scopus: 4
A Cyclopalladated Bodipy Construct as a Fluorescent Probe for Carbon Monoxide
(Wiley, 2022-05) Çevik Eren, Merve; Eren, Ahmet; Dartar, Suay; Tütüncü, Büşra Buse; Emrullahoğlu, Mustafa
By introducing a palladium ion into the backbone of BODIPY, we devised a cyclopalladated BODIPY construct that was almost non-emissive in the absence of any analyte but became highly fluorescent upon interacting with carbon monoxide (CO) in solution and in living cells. A process of ortho-carbonylation and depalladation mediated by the specific binding of CO to palladium, promoted the release of the heavy atom from the fluorophore and consequently generated a fluorescence signal with an exceptionally high (60-fold) enhancement ratio.
Citation - WoS: 24
Citation - Scopus: 24
Defect Tolerant and Dimension Dependent Ferromagnetism in Mnse2
(Royal Society of Chemistry, 2019) Eren, İsmail; İyikanat, Fadıl; Şahin, Hasan
By 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.
Citation - WoS: 80
Citation - Scopus: 83
A Dirac-Semimetal Two-Dimensional Ben4: Thickness-Dependent Electronic and Optical Properties
(AIP Publishing LLC, 2021) Bafekry, A.; Stampfl, C.; Faraji, M.; Yağmurcukardeş, Mehmet; Fadlallah, M. M.; Jappor, H. R.; Ghergherehchi, M.
Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing.
Citation - WoS: 10
Citation - Scopus: 12
The Effect of Dopa Hydroxyl Groups on Wet Adhesion To Polystyrene Surface: an Experimental and Theoretical Study
(Elsevier, 2020) Yıldız, Remziye; Özen, Sercan; Şahin, Hasan; Akdoğan, Yaşar
Mussels wet adhesive performance has been arousing curiosity for a long time. It is found that 3,4-dihydroxyphenylalanine (DOPA) is responsible for adhesive properties of mussels. Despite a large body of research characterizing the interactions DOPA with hydrophilic surfaces, relatively few works have addressed the mechanism of interactions with hydrophobic surfaces. The benzene ring of DOPA is the main attributor to the adhesion on hydrophobic polystyrene (PS) surface. However, here we showed that two hydroxyl groups of catechol have also effects on wet adhesion. We studied wet adhesive properties of DOPA, tyrosine and phenylalanine functionalized PEG polymers, PEG-(N-Boc-L-DOPA)(4), PEG-(N-Boc-L-Tyrosine)(4), PEG-(N-Boc-L-Phenylalanine)(4), on spin labeled PS nanobeads (SL-PS) by electron paramagnetic resonance (EPR) spectroscopy. Surface coverage ratio of SL-PS upon additions of PEG-(N-Boc-L-DOPA)(4), PEG-(N-Boc-L-Tyrosine)(4) and PEG-(N-Boc-L-Phenylalanine)(4) showed that SL-PS was covered with 70%, 50% and 0%, respectively. This showed that spontaneous wet adhesion on PS increases with the number of amino acids hydroxyl groups. This is also supported with the density functional theory (DFT) energy calculations and ab-initio molecular dynamics (AIMD) simulations. In water, interactions between water molecules and hydroxyl groups on the catechol induce catechol adhesion via 7C-7C stacking between the catechol and double styrene rings which were already tilted out with water.
Citation - WoS: 13
Citation - Scopus: 15
Electronic and Magnetic Properties of Single-Layer Fecl2 With Defects
(Amer Physical Soc, 2021) Ceyhan, Eray; Yağmurcukardeş, Mehmet; Peeters, François M.; Şahin, Hasan
The 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.
Citation - WoS: 66
Citation - Scopus: 68
Electronic and Vibrational Properties of Pbi2: From Bulk To Monolayer
(American Physical Society, 2018-08) Yağmurcukardeş, Mehmet; Peeters, François M.; Şahin, Hasan
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multilayered PbI2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI2 is strongly influenced by the number of layers. We find that at 3L thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A1g and Eg, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A1g mode significantly increases with an increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency interlayer shear (C) and breathing (LB) modes in few-layer PbI2. A reduced monoatomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the interlayer coupling strength in layered PbI2.
Citation - WoS: 8
Citation - Scopus: 8
Electronic Properties of Intrinsic Vacancies in Single-Layer Caf2 and Its Heterostructure With Monolayer Mos2
(AIP Publishing LLC, 2021) Li, Zhenzhen; Başkurt, Mehmet; Şahin, Hasan; Gao, Shiwu; Kang, Jun
Exploring gate insulator materials for 2D transistors and their defect properties is of importance for device performance optimization. In this work, the structural and electronic properties of intrinsic vacancies in the CaF2 single layer and its heterostructures with monolayer MoS2 are investigated from first-principles calculations. V-Ca introduces a shallow defect level close to the VBM, whereas VF introduces a deep level below the CBM. In both cases, spin polarization is observed. Overall, VF has a relatively lower formation energy than VCa, except for the extreme Ca-rich case. Thus, VF should be dominant in CaF2. The band offset between CaF2 and MoS2 is determined to be type-I, with large offsets at both the conduction band and valence band. With the presence of vacancies in CaF2, the type-I band offset is preserved. The electron or hole on the defect states will transfer from CaF2 to MoS2 due to the large band offset, and spin polarization vanishes. Nevertheless, there are no defect states inside the gap or around the band edge of MoS2, and the electronic properties of MoS2 are almost intact. Compared with h-BN that has a small valence band offset with MoS2 and could introduce in-gap defect states, CaF2 can be a good candidate to serve as the dielectric layer of MoS2-based transistors. Published under an exclusive license by AIP Publishing.

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