Browsing by Subject "Binding energy"

Now showing 1 - 20 of 35

Open Access
Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons
(Taylor and Francis, 2012) Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, Ekmel
We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, one-dimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs.
Open Access
Ab-initio study of iridium on silicon (001) surface
(2013) Oğuz, İsmail Can
Self-assembled nanowire growth on semiconductor surface is based on deposing sub-monolayer material over the surface. Even though high resolution STM image gives plausible surface analysis, determination of the nanowire structure is the most difficult part of these experiments. Due to the this reason, first-principles investigation is essential to understand the one dimensional nanowire structure grown over the surface as well as the STM images of these structures. Recently, iridium silicide nanowire on Si (001) surface is observed. In this thesis, we study formation of the nanowire after deposition of Ir on Si(001). Ab-initio plane wave pseudopotential calculations are performed for number of iridium silicide nanowires generated by increasing iridium coverage on Si(001) surface. For the iridium coverage as 0.125 ML, the possible nanowire formation is analyzed and its calculated STM images are compared with experimental STM image. As a result of our detailed analysis, we suggest that the STM image observed at experiment doesn’t consist of Ir atoms since Ir atom tends to be buried into the Si bulk. We model the possible nanowire formation which is consistent with pseudo-STM calculation. According to our model, iridium is placed at the troughs between the dimer rows on the surface and it creates a structure by breaking the Si dimer bonds. The coverage implied by the model, is consistent with experimental numbers.
Open Access
Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications
(American Chemical Society, 2019) Demiroğlu, İ.; Peeters, F. M.; Gülseren, Oğuz; Çakır, D.; Sevik, C.
The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)2, Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)2. Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages.
Open Access
Amorphous to tetragonal zirconia anostructures and evolution of valence and core regions
(American Chemical Society, 2015) Vempati S.; Kayaci-Senirmak, F.; Ozgit-Akgun, C.; Bıyıklı, Necmi; Uyar, Tamer
In this report, we study the evolution of valence band (VB) structure during a controlled amorphous to tetragonal transformation of ZrO2 core-shell nanostructures fabricated from electrospun nanofiber template (at 130, 200, and 250 °C). Shell-ZrO2 was formed with atomic layer deposition. X-ray diffraction and transmission electron microscopy are employed to unveil the transformation of amorphous to crystalline structure of ZrO2. O 1s core-level spectra indicated chemisorbed oxygen (OCh) of almost invariant fraction for the three samples. Zr 3s level suggested that the sample deposited at 130 °C has depicted a peak at relatively higher binding energy. Analyses on Zr 3d spectra indicated the presence of metallic-Zr (Zr+ζ, 0 ≤ |ζ| < 4), the fraction of which decreases with increasing template temperature. VB region is analyzed until ∼64 eV below the Fermi level (EF). The region close to EF depicted features that are dissimilar to the literature. This discrepancy is explained on the basis of the analyses from O 1s, Zr 3d, and Zr 4p levels including hybridization of orbitals from chemisorbed species. These levels were analyzed in terms of peak characteristics such as spectral position, area under the peak, etc. The results of this study would enhance the understanding of the evolution of various bands in the presence of OCh and changes to the crystallinity enabling the functionalities that are not available in the single-phase ZrO2.
Open Access
Atomic and electronic structure of carbon strings
(IOP Publishing Ltd., 2005) Tongay, S.; Dag, S.; Durgun, Engin; Senger, R. T.; Çıracı, Salim
This paper presents an extensive study of various string and tubular structures formed by carbon atomic chains. Our study is based on first-principles pseudopotential plane wave and finite-temperature ab initio molecular dynamics calculations. Infinite- and finite-length carbon chains exhibit unusual mechanical and electronic properties such as large cohesive energy, axial strength, high conductance, and overall structural stability even at high temperatures. They are suitable for structural and chemical functionalizations. Owing to their flexibility and reactivity they can form linear chain, ring, helix, two-dimensional rectangular and honeycomb grids, three-dimensional cubic networks, and tubular structures. Metal-semiconductor heterostructures and various quantum structures, such as multiple quantum wells and double-barrier resonant tunnelling structures, can be formed from the junctions of metallic carbon and semiconducting BN linear chains. Analysis of atomic and electronic structures of these periodic, finite, and doped structures reveals fundamentally and technologically interesting features, such as structural instabilities and chiral currents. The double covalent bonding of carbon atoms depicted through self-consistent charge density analysis underlies the chemical, mechanical, and electronic properties.
Open Access
Atomic strings of group IV, III-V, and II-VI elements
(American Institute of Physics, 2004) Tongay, S.; Durgun, Engin; Çıracı, Salim
A systematic first-principles study of atomic strings made by group IV, III-V, and II-VI elements has revealed interesting mechanical, electronic, and transport properties. The double bond structure underlies their unusual properties. We found that linear chain of C, Si, Ge, SiGe, GaAs, InSb, and CdTe are stable and good conductor, although their parent diamond (zincblende) crystals are covalent (polar) semiconductors but, compounds SiC, BN, AlP, and ZnSe are semiconductors. First row elements do not form zigzag structures.
Open Access
Charging/discharging dynamics of CdS and CdSe films under photoillumination using dynamic x-ray photoelectron spectroscopy
(A I P Publishing LLC, 2010) Sezen, H.; Süzer, Şefik
Thin films of CdS and CdSe are deposited on HF-cleaned Si O2 /Si substrates containing ∼5 nm thermally grown silicon oxide. x-ray photoelectron spectroscopy (XPS) data of these films are collected in a dynamic mode, which is based on recording the spectrum under modulation with an electrical signal in the form of ±10 V square-wave pulses. Accordingly, all peaks are twined and shifted with respect to the grounded spectrum. The binding energy difference between the twinned peaks of a dielectric system has a strong dependence on the frequency of the electrical stimuli. Therefore, dynamic XPS provides a means to extract additional properties of dielectric materials, such as effective resistance and capacitance. In this work, the authors report a new advancement to the previous method, where they now probe a photodynamic process. For this reason, photoillumination is introduced as an additional form of stimulus and used to investigate the combined optical and electrical response of the photoconductive thin films of CdS and CdSe using dynamic XPS.
Open Access
Charging/discharging of Au (core)/silica (shell) nanoparticles as revealed by XPS
(American Chemical Society, 2005) Tunc, I.; Demirok, U. K.; Süzer, Şefik; Correa-Duatre, M. A.; Liz-Marzan, L. M.
By recording XPS spectra while applying external voltage stress to the sample rod, we can control the extent of charging developed on core-shell-type gold nanoparticles deposited on a copper substrate, in both steady-state and time-resolved fashions. The charging manifests itself as a shift in the measured binding energy of the corresponding XPS peak. Whereas the bare gold nanoparticles exhibit no measurable binding energy shift in the Au 4f peaks, both the Au 4f and the Si 2p peaks exhibit significant and highly correlated (in time and magnitude) shifts in the case of gold (core)/silica (shell) nanoparticles. Using the shift in the Au 4f peaks, the capacitance of the 15-nm gold (core)/6-nm silica (shell) nanoparticle/nanocapacitor is estimated as 60 aF. It is further estimated that, in the fully charged situation, only 1 in 1000 silicon dioxide units in the shell carries a positive charge during our XPS analysis. Our simple method of controlling the charging, by application of an external voltage stress during XPS analysis, enables us to detect, locate, and quantify the charges developed on surface structures in a completely noncontact fashion. © 2005 American Chemical Society.
Open Access
Chiral single-wall gold nanotubes
(American Physical Society, 2004) Senger, R. T.; Dag, S.; Çıracı, Salim
The formation of freestanding and tip-suspended chiral-wall (n,m) nanotubes, which were composed of helical atomic strands, from gold atoms was investigated using first-principles calculations, where (n,m) notation defines the structure of the tube. The tubes with 3≤n≤5 were found to be stable and exhibited electronic and transport properties investigated. The (5,3) gold tube was energetically the most favourable. It was observed from the quantum ballistic conductance, band structure and charge density analysis that the current on these wires was less chiral, and no direct correlation between the numbers of conduction channels and helical strands was found.
Open Access
Communication: Enhancement of dopant dependent x-ray photoelectron spectroscopy peak shifts of Si by surface photovoltage
(2011) Sezen, H.; Süzer, Şefik
Binding energies measured by x-ray photoelectron spectroscopy (XPS) are influenced by doping, since electrons are transferred to (p-type) and from (n-type) samples when they are introduced into the spectrometer, or brought into contact with each other (p-n junction). We show that the barely measurable Si2p binding energy difference between moderately doped n- and p-Si samples can be enhanced by photoillumination, due to reduction in surface band-bending, which otherwise screens this difference. Similar effects are also measured for samples containing oxide layers, since the band-bending at the buried oxide-Si interfaces is manifest as photovoltage shifts, although XPS does not probe the interface directly. The corresponding shift for the oxide layer of the p-Si is almost twice that of without the oxide, whereas no measurable shifts are observable for the oxide of the n-Si. These results are all related to band-bending effects and are vital in design and performance of photovoltaics and other related systems.
Open Access
Differential charging in SiO2/Si systems as determined by XPS
(American Chemical Society, 2004) Karadas, F.; Ertas, G.; Süzer, Şefik
The Si2p binding and the SiKLL kinetic energy difference between the SiO2 layer and Si substrate is shown to be influence by application of external voltage bias to the sample holder due to the differential charging as was already reported earlier (Ulgut, B.; Suzer, S. J. Phys. Chem. B 2003, 107, 2939). The cause of this bias induced (physical)-shift is now proven to be mostly due to partial neutralization by the stray electrons within the vacuum system by (i) introducing additional stray electrons via a filament and following their influence on the measured binding energy as a function of the applied voltage, (ii) measuring and Auger parameter. It is also shown that citrate-capped gold nanoclusters deposited on the SiO2/Si system experience differential charging similar to that of the oxide layer rather than the silicon substrate.
Open Access
Effects of silicon and germanium adsorbed on graphene
(A I P Publishing LLC, 2010) Aktürk, E.; Ataca, C.; Çıracı, Salim
Based on the first-principles plane wave calculations, we studied the adsorption of Si and Geon graphene. We found that these atoms are bound to graphene at the bridge site with a significant binding energy, while many other atoms are bound at the hollow site above the center of hexagon. It is remarkable that these adatoms may induce important changes in the electronic structure of graphene even at low coverage. Semimetallic graphene becomes metallized and attains a magnetic moment. The combination of adatom orbitals with those of ππ- and π∗π∗-states of bare graphene is found responsible for these effects.
Open Access
Electrical properties from photoinduced charging on Cd-doped (100) surfaces of CuInSe2 epitaxial thin films
(AVS Science and Technology Society, 2016) Johnson, N.; Aydogan, P.; Süzer, Şefik; Rockett, A.
The photoresponse of Cd-doped CuInSe2 (CIS) epitaxial thin films on GaAs(100) was studied using x-ray photoelectron spectroscopy under illumination from a 532 nm laser between sample temperatures of 28-260 °C. The initial, air-exposed surface shows little to no photoresponse in the photoelectron binding energies, the Auger electron kinetic energies or peak shapes. Heating between 50 and 130 °C in the analysis chamber results in enhanced n-type doping at the surface and an increased light-induced binding energy shift, the magnitude of which persists when the samples are cooled to room temperature from 130 °C but which disappears when cooling from 260 °C. Extra negative charge trapped on the Cu and Se atoms indicates deep trap states that dissociate after cooling from 260 °C. Analysis of the Cd modified Auger parameter under illumination gives experimental verification of electron charging on Cd atoms thought to be shallow donors in CIS. The electron charging under illumination disappears at 130 °C but occurs again when the sample is cooled to room temperature.
Open Access
Electronic structure of conducting organic polymers: insights from time-dependent density functional theory
(John Wiley & Sons Ltd., 2014) Salzner, U.
Conducting organic polymers (COPs) became an active field of research after it was discovered how thin films rather than insoluble infusible powders can be produced. The combination of the properties of plastics with those of semiconductors opened the research field of organic electronics. COPs share many electronic properties with inorganic semiconductors, but there are also major differences, e.g., the nature of the charge carriers and the amount of the exciton binding energy. Theoretical analysis has been used to interpret experimental observations early on. The polaron model that was developed from one-electron theories is still the most widely used concept. In the 1990s, time-dependent density functional theory (TDDFT) became available for routine calculations. Using TDDFT, electronic states of long oligomers can be calculated. Now UV spectra of neutral and oxidized or reduced species can be compared with in situ UV spectra recorded during doping. Likewise states of cations can be used to model photoelectron spectra. Analysis of states has resolved several puzzles which cannot be understood with the polaron model, e.g., the origin of the dual absorption band of green polymers and the origin of a 'vestigial neutral band' upon doping of long oligomers. DFT calculations also established that defect localization is not crucial for spectral changes observed during doping and that there are no bound bipolarons in COPs.
Open Access
Energetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubes
(American Chemical Society, 2004) Durgun, Engin; Dag, S.; Çıracı, Salim; Gülseren, O.
The adsorption of individual atoms on the semiconducting and metallic single-walled carbon nanotubes (SWNT) has been investigated by using the first principles pseudopotential plane wave method within density functional theory. The stable adsorption geometries and binding energies have been determined for a large number of foreign atoms ranging from alkali and simple metals to the transition metals and group IV elements. We have found that the character of the bonding and associated physical properties strongly depends on the type of adsorbed atoms, in particular, on their valence electron structure. Our results indicate that the properties of SWNTs can be modified by the adsorbed foreign atoms. Although the atoms of good conducting metals, such as Zn, Cu, Ag, and Au, form very weak bonds, transition-metal atoms such as Ti, Sc, Nb, and Ta and group IV elements C and Si are adsorbed with a relatively high binding energy. Owing to the curvature effect, these binding energies are larger than the binding energies of the same atoms on the graphite surface. We have showed that the adatom carbon can form strong and directional bonds between two SWNTs. These connects can be used to produce nanotube networks or grids. Most of the adsorbed transition-metal atoms excluding Ni, Pd, and Pt have a magnetic ground state with a significant magnetic moment. Our results suggest that carbon nanotubes can be functionalized in different ways by their coverage with different atoms, showing interesting applications such as ID nanomagnets or nanoconductors, conducting connects, and so forth.
Open Access
First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons
(Elsevier, 2013) Kuloglu, A. F.; Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, Ekmel
The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band structures, density of states, and binding energies of AGNRs with Na = 5-15 were calculated. Pd-termination was found to significantly influence the electronic properties of AGNRs. In DOS, many Q0D and Q1D type states were observed. Binding energy (BE) for single-side or both-side Pd-terminated structures represents characteristic drops with the increasing GNR width. With the increasing GNR width, the BEs of these structures become similar to hydrogenated structures. Because of the GNR width, dependent BE also gave information on the possible stiffness information, in which all of this information can be used in studies where controlled binding to graphene is required.
Open Access
Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates
(Elsevier, 2015) Ünal, H.; Gunceler, D.; Gülseren, O.; Ellialtioğlu, Ş.; Mete, E.
The electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nanometer diameters, the calculated band gaps are larger relative to the bulk values due to size effects. The role of organic light harvesting sensitizers on the absorption characteristics of the anatase nanowires has been examined using the hybrid density functional method incorporating partial exact exchange with range separation. For the lowest lying excitations, directional charge redistribution of tetrahydroquinoline (C2-1) dye shows a remarkably different profile in comparison to a simple molecule which is chosen as the coumarin skeleton. The binding modes and the adsorption energies of C2-1 dye and coumarin core on the anatase nanowires have been studied including non-linear solvation effetcs. The calculated optical and electronic properties of the nanowires with these two different types of sensitizers have been interpreted in terms of their electron-hole generation, charge carrier injection and recombination characteristics.
Open Access
In vitro biocompatibility of plasma-aided surface-modified 316L stainless steel for intracoronary stents
(Institute of Physics Publishing, 2010) Bayram, C.; Mizrak, A.K.; Aktürk, S.; Kurşaklioǧlu H.; Iyisoy, A.; Ifran, A.; Denkbaş, E.B.
316L-type stainless steel is a raw material mostly used for manufacturing metallic coronary stents. The purpose of this study was to examine the chemical, wettability, cytotoxic and haemocompatibility properties of 316L stainless steel stents which were modified by plasma polymerization. Six different polymeric compounds, polyethylene glycol, 2-hydroxyethyl methacrylate, ethylenediamine, acrylic acid, hexamethyldisilane and hexamethyldisiloxane, were used in a radio frequency glow discharge plasma polymerization system. As a model antiproliferative drug, mitomycin-C was chosen for covalent coupling onto the stent surface. Modified SS 316L stents were characterized by water contact angle measurements (goniometer) and x-ray photoelectron spectroscopy. C1s binding energies showed a good correlation with the literature. Haemocompatibility tests of coated SS 316L stents showed significant latency (t-test, p < 0.05) with respect to SS 316L and control groups in each test. © 2010 IOP Publishing Ltd.
Open Access
Intimate relationship between structural deformation and properties of single-walled carbon nanotubes
(Cambridge, 2002) Yıldırım, Taner; Gülseren, Oğuz; Çıracı, Salim
Carbon nanotubes continue to surprise scientists with their novel properties. Recently we have discovered many intimate relationships between structural deformation and the properties of single-walled nanotubes (SWNT), that could be important in technological applications. From first-principles we show that by using pressure, carbon nanotubes can be covalently joined to form one and two-dimensional networks of interlinked nanotubes. We also find that the band gap of an insulating nanotube can be engineered by elliptical distortion, which is found to be in the elastic range. This could allow the fine-tuning of the properties of SWNTs via reversible deformation and ultimately lead to variable quantum devices. Finally, we have very recently shown that the chemical reactivity of nanotubes can be tuned by elliptical deformation, which may provide a way to attach various atoms such as H and metals to a specific location on a nanotube.
Open Access
A photoelectron spectroscopic investigation of conducting polypyrolle-polyamide composite film
(Elsevier, 1995-04) Süzer, Şefik; Toppare, L.; Allen, G. C.; Hallam, K. R.
X-ray photoelectron spectrum of the electrochemically prepared polypyrrole and polypyrrole-polyamide composite films exhibit an additional strong high binding energy peak at 402.0 eV corresponding to N+ moieties. Intensity of this peak is significantly reduced upon electrochemical reduction. Atomic concentrations derived from the observed N+ and F (stemming from the dopant BF4-) peaks reveal a slightly higher cation/anion ratio for this composite and suggest that the composite has a different chemical composition than the corresponding polymers. © 1995 Elsevier Science B.V.