Physics / Fizik
Permanent URI for this collectionhttps://hdl.handle.net/11147/6
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Article Citation - WoS: 2Citation - Scopus: 2Highly Mobile Excitons in Single Crystal Methylammonium Lead Tribromide Perovskite Microribbons(American Chemical Society, 2022) McClintock, Luke; Song, Ziyi; Travaglini, H. Clark; Senger, Ramazan Tuğrul; Chandrasekaran, Vigneshwaran; Htoon, Han; Yarotski, Dmitry; Yu, DongExcitons are often given negative connotation in solar energy harvesting in part due to their presumed short diffusion lengths. We investigate exciton transport in single-crystal methylammonium lead tribromide (MAPbBr3) microribbons via spectrally, spatially, and temporally resolved photocurrent and photoluminescence measurements. Distinct peaks in the photocurrent spectra unambiguously confirm exciton formation and allow for accurate extraction of the low temperature exciton binding energy (39 meV). Photocurrent decays within a few μm at room temperature, while a gate-tunable long-range photocurrent component appears at lower temperatures (about 100 μm below 140 K). Carrier lifetimes of 1.2 μs or shorter exclude the possibility of the long decay length arising from slow trapped-carrier hopping. Free carrier diffusion is also an unlikely source of the highly nonlocal photocurrent, due to their small fraction at low temperatures. We attribute the long-distance transport to high-mobility excitons, which may open up new opportunities for novel exciton-based photovoltaic applications.Article Citation - WoS: 2Citation - Scopus: 3Transport Modeling of Locally Photogenerated Excitons in Halide Perovskites(American Chemical Society, 2021) Tang, Kuen Wai; Li, Senlei; Weeden, Spencer; Song, Ziyi; McClintock, Luke; Xiao, Rui; Senger, Ramazan TuğrulExcitons have fundamental impacts on optoelectronic properties of semiconductors. Halide perovskites, with long carrier lifetimes and ionic crystal structures, may support highly mobile excitons because the dipolar nature of excitons suppresses phonon scattering. Inspired by recent experimental progress, we perform device modeling to rigorously analyze exciton formation and transport in methylammonium lead triiodide under local photoexcitation by using a finite element method. Mobile excitons, coexisting with free carriers, can dominate photocurrent generation at low temperatures. The simulation results are in excellent agreement with the experimentally observed strong temperature and gate dependence of carrier diffusion. This work signifies that efficient exciton transport can substantially influence charge transport in the family of perovskite materials.Article Citation - WoS: 85Citation - Scopus: 91Ballistic Thermoelectric Properties of Monolayer Semiconducting Transition Metal Dichalcogenides and Oxides(American Physical Society, 2019) Özbal, Gözde; Senger, Ramazan Tuğrul; Sevik, Cem; Sevinçli, HaldunCombining first-principles calculations with Landauer-Mittiker formalism, ballistic thermoelectric transport properties of semiconducting two-dimensional transition metal dichalcogenides (TMDs) and oxides (TMOs) (namely MX2 with M = Cr, Mo, W, Ti, Zr, Hf; X = O, S, Se, Te) are investigated in their 2H and 1T phases. Having computed structural, as well as ballistic electronic and phononic transport properties for all structures, we report the thermoelectric properties of the semiconducting ones. We find that 2H phases of four of the studied structures have very promising thermoelectric properties, unlike their 1T phases. The maximum room temperature p-type thermoelectric figure of merit (ZT) of 1.57 is obtained for 2H-HfSe2, which can be as high as 3.30 at T = 800 K. Additionally, 2H-ZrSe2, 2H-ZrTe2, and 2H-HfS2 have considerable ZT values (both nand p-type), that are above 1 at room temperature. The 1T phases of Zr and Hf-based oxides possess relatively high power factors, however their high lattice thermal conductance values limit their ZT values to below 1 at room temperature.Article Citation - WoS: 30Citation - Scopus: 29Stacking-Dependent Excitonic Properties of Bilayer Blue Phosphorene(American Physical Society, 2019) İyikanat, Fadıl; Torun, Engin; Senger, Ramazan Tuğrul; Şahin, HasanAb initio calculations in the framework of many-body perturbation theory (MBPT) are performed to calculate the electronic and optical properties of monolayer and bilayer blue phosphorene with different stacking configurations. It is found that the stacking configuration of bilayer blue phosphorene strongly affects the electronic band gap of the material. By solving the Bethe-Salpeter equation (BSE) on top of the G(0)W(0) calculation, the binding energies, spectral positions, and band decomposition of excitons of monolayer and bilayer configurations are investigated. The most prominent two excitonic peaks of bilayers are examined in detail. Our calculations show that different stacking configurations lead to distinct interlayer interaction characteristics which lead to substantial change in the optical spectrum of bilayer blue phosphorene. Mostly intralayer and mixed interlayer excitons with quite high binding energies are obtained in bilayer blue phosphorene. Our results show that excitonic properties of ultrathin materials play an important role in tuning and improving the optoelectronic performance of two-dimensional materials.Article Citation - WoS: 3Citation - Scopus: 3Hydrogenated Derivatives of Hexacoordinated Metallic Cu2si Monolayer(Royal Society of Chemistry, 2018) Ünsal, Elif; İyikanat, Fadıl; Şahin, Hasan; Senger, Ramazan TuğrulHerein, 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: 1Citation - Scopus: 1Directed Growth of Hydrogen Lines on Graphene: High-Throughput Simulations Powered by Evolutionary Algorithm(American Physical Society, 2018) Özbal, Gözde; Falkenberg, J. T.; Brandbyge, M.; Senger, Ramazan Tuğrul; Sevinçli, HaldunWe set up an evolutionary algorithm combined with density functional tight-binding calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers curved over substrate steps. During the evolution, candidates for the new generations are created by adsorption of an additional hydrogen atom to the stable configurations of the previous generation, where a mutation mechanism is also incorporated. Afterwards a two-stage selection procedure is employed. Selected candidates act as the parents of the next generation. The evolutionary algorithm predicts formation of lines of hydrogen atoms on flat graphene. In curved graphene, the evolution follows a similar path except for a new mechanism, which aligns hydrogen atoms on the line of minimum curvature. The mechanism is due to the increased chemical reactivity of graphene along the minimum radius of curvature line (MRCL) and to sp(3) bond angles being commensurate with the kinked geometry of hydrogenated graphene at the substrate edge. As a result, the reaction barrier is reduced considerably along the MRCL and hydrogenation continues like a mechanical chain reaction. This growth mechanism enables lines of hydrogen atoms along the MRCL, which has the potential to overcome substrate or rippling effects and could make it possible to define edges or nanoribbons without actually cutting the material.Article Citation - WoS: 50Citation - Scopus: 52Monitoring the Characteristic Properties of Ga-Doped Zno by Raman Spectroscopy and Atomic Scale Calculations(Elsevier, 2019) Horzum, Şeyda; İyikanat, Fadıl; Senger, Ramazan Tuğrul; Çelebi, Cem; Sbeta, Mohamed; Yıldız, Abdullah; Serin, TülayWe experimentally and theoretically study how the structural and vibrational properties of zinc oxide (ZnO) are modified upon Gallium (Ga) doping. The characteristics of Ga-doped ZnO thin films which are synthesized by sol-gel spin coating method on glass substrates are monitored by using X-ray diffraction (XRD) and Raman scattering measurements. For atomic-level understanding of the experimental findings state-of-the-art density functional theory (DFT) based calculations are also performed. DFT calculations reveal that both the substitution and adsorption of Ga atoms in ZnO are energetically possible and substitutional doping in ZnO is the most favourable scenario. XRD measurements show that all the films are in wurtzite structure and the crystallite size of the films decreases with increasing Ga doping. In addition, Raman analysis show that strong vibrational modes at about 100 and 441 cm(-1) are associated with E-2(low) and E-2(high) phonon branches of ZnO, respectively. While the frequency of the E-2(low) mode downshifts with increasing Ga concentration, the E-2(high) phonon mode is not affected by the Ga doping. Furthermore, E-Ga phonon branch, stemming from the substituted Ga atoms, emerges at low frequencies. It is also seen that the Raman intensity of the E-G(a) peak linearly increases with increasing Ga concentration. Experimental results on the vibrational properties are in good agreement with the ab initio phonon calculations. (C) 2018 Elsevier B.V. All rights reserved.Article Citation - WoS: 16Citation - Scopus: 16Temperature and Gate Dependence of Carrier Diffusion in Single Crystal Methylammonium Lead Iodide Perovskite Microstructures(American Chemical Society, 2020) McClintock, Luke; Xiao, Rui; Hou, Yasen; Gibson, Clinton; Travaglini, Henry Clark; Abramovitch, David; Tan, Liang Z.; Senger, Ramazan Tuğrul; Fu, Yongping; Jin, SongWe investigate temperature-dependent photogenerated carrier diffusion in single-crystal methylammonium lead iodide microstuctures via scanning photocurrent microscopy, Carrier diffusion lengths increased abruptly across the tetragonal to orthorhombic phase transition and reached 200 +/- 50 mu m at 80 K. In combination with the microsecond carrier lifetime measured by a transient photocurrent method, an enormous carrier mobility value of 3 x 10(4) cm(2)/V s was extracted at 80 K. The observed highly nonlocal photocurrent and the rapid increase of the carrier diffusion length at low temperatures can be understood by the formation and efficient transport of free excitons in the orthorhombic phase as a result of reduced optical phonon scattering due to the dipolar nature of the excitons. Carrier diffusion lengths were tuned by a factor of 8 by gate voltage and increased with increasing majority carrier (electron) concentration, consistent with the exciton model.Article Citation - WoS: 54Citation - Scopus: 54Strain Mapping in Single-Layer Two-Dimensional Crystals Via Raman Activity(American Physical Society, 2018) Yağmurcukardeş, Mehmet; Bacaksız, Cihan; Ünsal, Emre; Akbalı, Barış; Senger, Ramazan Tuğrul; Şahin, HasanBy performing density functional theory-based ab initio calculations, Raman-active phonon modes of single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding activities of the Raman-active modes are calculated. Our findings confirm the Raman spectrum of the unstrained 2D crystals and provide expected variations in the Raman-active modes of the crystals under in-plane biaxial strain. The results are summarized as follows: (i) frequencies of the phonon modes soften (harden) under applied tensile (compressive) strains; (ii) the response of the Raman activities to applied strain for the in-plane and out-of-plane vibrational modes have opposite trends, thus, the built-in strains in the materials can be monitored by tracking the relative activities of those modes; (iii) in particular, the A peak in single-layer Si and Ge disappears under a critical tensile strain; (iv) especially in mono- and diatomic single layers, the shift of the peak frequencies is a stronger indication of the strain rather than the change in Raman activities; (v) Raman-active modes of single-layer ReX2 (X=S, Se) are almost irresponsive to the applied strain. Strain-induced modifications in the Raman spectrum of 2D materials in terms of the peak positions and the relative Raman activities of the modes could be a convenient tool for characterization.Article Citation - WoS: 46Citation - Scopus: 49Tuning Electronic and Magnetic Properties of Monolayer ?-Rucl3 by In-Plane Strain(Royal Society of Chemistry, 2018) İyikanat, Fadıl; Yağmurcukardeş, Mehmet; Senger, Ramazan Tuğrul; Şahin, HasanBy employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer α-RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 μB and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer α-RuCl3 is a promising material in nanoscale device applications.