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UNT College of Arts and Sciences
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Physics
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2010-2019
Electronic properties of the graphene/6H-SiC(0001̅ ) interface: A first-principles study
Date: July 27, 2011
Creator: Jayasekera, Thushari; Xu, Shu; Kim, Ki Wook & Buongiorno Nardelli, Marco
Description: This article discusses electronic properties of the graphene/6H-SiC(0001̅) interface. Abstract: Using calculations from first principles, we show how the structural and electronic properties of epitaxial graphene on 6H-SiC(0001̅) are determined by the geometry and the chemical functionalization of the interface region. We also demonstrate that these properties can be correctly captured only if a proper treatment of the van der Waals interactions is included in the theoretical description based on density functional theory. Our results reproduce the experimentally observed n-type doping of monolayer epitaxial graphene and prove the possibility of opening a sizable (150 meV) energy gap in the bilayer case under special growth conditions. Depending on the details of the bonding at the interface, the authors are able to interpret recent experimental observations and provide a clear insight into the mechanisms of charge transfer and interface stability.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc139475/
Electron transport properties of bilayer graphene
Date: November 23, 2011
Creator: Li, X.; Borysenko, K. M.; Buongiorno Nardelli, Marco & Kim, Ki Wook
Description: This article discusses electron transport properties of bilayer graphene. Abstract: Electron transport in bilayer graphene is studied by using a first-principles analysis and the Monte Carlo simulation under conditions relevant to potential applications. While the intrinsic properties are found to be much less desirable in bilayer than in monolayer graphene, with significantly reduced mobilities and saturation velocities, the calculation also reveals a dominant influence of extrinsic factors such as the substrate and impurities. Accordingly, the difference between two graphene forms is more muted in realistic settings, although the velocity-field characteristics remain substantially lower in the bilayer. When bilayer graphene is subject to an interlayer bias, the resulting changes in the energy dispersion lead to stronger electron scattering at the bottom of the conduction band. The mobility decreases significantly with the size of the generated band gap, whereas the saturation velocity remains largely unaffected.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc139476/
Unexpected Structures for Intercalation of Sodium in Epitaxial Graphene-SiC Interfaces
Date: February 2012
Creator: Sandin, Andreas; Jayasekera, Thushari; Rowe, J.E.; Kim, Ki Wook; Buongiorno Nardelli, Marco & Dougherty, Daniel B.
Description: In this paper, the authors show using scanning tunneling microscopy, spectroscopy, and ab initio calculations that several intercalation structures exist for Na in epitaxial graphene on SiC(0001). Intercalation takes place at room temperature and Na electron-dopes the graphene. It intercalates in-between single-layer graphene and the carbon-rich interfacial layer. It also penetrates beneath the interfacial layer and decouples it to form a second graphene layer. This decoupling is accelerated by annealing and is verified by direct Na deposition onto the interface layer. The authors' observations show that intercalation in graphene is fundamentally different than in graphite and is a versatile means of electronic control.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc139464/
Formation and characterization of ion beam assisted nanosystems in silicon
Date: August 2010
Creator: Poudel, Prakash R.; Rout, Bibhudutta; Hossain, K. M.; Dhoubhadel, Mangal; Kummari, Venkata C.; Neogi, Arup et al
Description: This article discusses formation and characterization of ion beam assisted nanosystems in silicon. Abstract: Even though silicon is optically inactive, the nanoscale particle structures (e.g. SiC) in Si or silica matrices are potential candidates for light emitting solid state device applications with higher operation temperatures. The synthesis of these nanostructures involves ion implantation and subsequent thermal annealing. The film thickness and sizes of the nanostructures can be controlled by ion energy, fluence, and annealing conditions. Particle accelerator based characterization was used at different stages of formation and analysis of these nanosystems in Si. Results will be presented using infrared spectroscopy (IR), X-ray diffraction spectroscopy (XRD), and photoluminescence (PL) spectroscopy.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc139470/
Charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC
Date: June 5, 2012
Creator: Sidorov, Anton N.; Gaskill, D. Kurt.; Buongiorno Nardelli, Marco; Tedesco, Joseph L.; Myers-Ward, Rachel L.; Eddy, Charles R. et al
Description: This article discusses charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC. Abstract: The transport properties of electronic materials have been long interpreted independently from both the underlying bulk-like behavior of the substrate or the influence of ambient gases. This is no longer the case for ultra-thin graphene whose properties are dominated by the interfaces between the active material and its surroundings. Here, the authors show that the graphene interactions with its environments are critical for the electrostatic and electrochemical equilibrium of the active device layers and their transport properties. Based on the prototypical case of epitaxial graphene on (0001) 6 H-SiC and using a combination of 'in-situ' thermoelectric power and resistance measurements and simulations from first principles, the authors demonstrate that the cooperative occurrence of an electrochemically mediated charge transfer from the graphene to air, combined with the peculiar electronic structure of the graphene/SiC interface, explains the wide variation of measured conductivity and charge carrier type found in prior reports.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc132974/
Activation of water on the TiO2 (110) surface: The case of Ti adatoms
Date: February 8, 2012
Creator: Miao, Meng; Liu, Yingchun; Wang, Qi; Wu, Tao; Huang, Liping; Gubbins, Keith E. et al
Description: This article discusses the activation of water on the TiO2 (110) surface. Abstract: Using first-principles calculations the authors have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO2. The authors' results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction. In particular, the authors show that a single water molecule dissociates exothermically with a small energy barrier of 0.17 eV. After dissociation, both H⁺ and OH⁻ ions bind strongly to the Ti adatom, which serves as an effective reactive center on the TiO2 surface. Finally, clustering of Ti adatoms does not improve the redox activity of the system and results in a slightly higher energy barrier for water dissociation.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc132989/
Cooperation in neural systems: Bridging complexity and periodicity
Date: November 29, 2012
Creator: Zare, Marzieh & Grigolini, Paolo
Description: This article discusses cooperation in neural systems. Abstract: Inverse power law distributions are generally interpreted as a manifestation of complexity, and waiting time distributions with power index μ < 2 reflect the occurrence of ergodicity-breaking renewal events. In this paper we show how to combine these properties with the apparently foreign clocklike nature of biological processes. We use a two-dimensional regular network of leaky integrate-and-fire neurons, each of which is linked to its four nearest neighbors, to show that both complexity and periodicity are generated by locality breakdown: Links of increasing strength have the effect of turning local interactions into long-range interactions, thereby generating time complexity followed by time periodicity. Increasing the density of neuron firings reduces the influence of periodicity, thus creating a cooperation-induced renewal condition that is distinctly non-Poissonian.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc132986/
Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces
Date: March 9, 2012
Creator: Sandin, Andreas; Jayasekera, Thushari; Rowe, J.E.; Kim, Ki Wook; Buongiorno Nardelli, Marco & Dougherty, Daniel B.
Description: In this article, the authors show using scanning tunneling microscopy, spectroscopy, and ab initio calculations that two intercalation structures coexist for Na in epitaxial graphene on SiC(0001). Intercalation takes place at room temperature, and Na electron dopes the graphene. It inserts in between single-layer graphene and the interfacial layer and also penetrates beneath the interfacial layer and decouples it to form a second graphene layer. Decoupling is accelerated by annealing and is verified by Na deposition onto the interface layer combined with computational modeling of the two new decoupled buffer layer structures.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc132988/
Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions
Date: September 13, 2012
Creator: Mao, R.; Kong, B.D.; Kim, K.W.; Jayasekera, T.; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Description: This article discusses phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions. Using calculations from first principles and the Landauer approach for phonon transport, the authors study the Kapitza resistance in selected multilayer graphene/dielectric heterojunctions (hexagonal BN and wurtzite SiC) and demonstrate (i) the resistance variability (~50 - 700 x 10(-10) m2K/W) induced by vertical coupling, dimensionality, and atomistic structure of the system and (ii) the ability of understanding the intensity of the thermal transmittance in terms of the phonon distribution at the interface. The authors results pave the way to the fundamental understanding of active phonon engineering by microscopic geometry design.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc132984/
Probability flux as a method for detecting scaling
Date: April 5, 2010
Creator: Ignaccolo, Massimiliano; Grigolini, Paolo & West, Bruce J.
Description: In this article, the authors introduce a new method for detecting scaling in time series. The method uses the properties of the probability flux for stochastic self-affine processes and is called the 'probability flux analysis' (PFA). The advantages of this method are: 1) it is independent of the finiteness of the moments of the self-affine process; 2) it does not require a binning procedure for numerical evaluation of the probability density function. These properties make the method particularly efficient for heavy tailed distributions in which the variance is not finite, for example, in Lévy α-stable processes. This utility is established using a comparison with the 'diffusion entropy' (DE) method.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc132978/