Browsing by Subject "graphene"

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Boron nitride and graphene 2D nanostructures from first-principles
(2010) Ovalı, Rasim Volga
In this thesis, the structures as well as mechanical and electronic properties of various boron nitride (BN) and graphene based two dimensional (2D) nano-structures are investigated in detail from rst-principle calculations using planewave pseudopotential method based on density functional theory. At the beginning of the thesis, essentials of the density functional theory (DFT) and a guidance for performing ab-initio calculations in the framework of DFT is presented. In addition, fundamentals about the exchange-correlation potential as well as approaches approximating it like local density approximation (LDA) and generalized gradient approximation (GGA) are discussed. Along with this thesis, rst of all, in order to understand the relation between the hexagonal boron nitride (h-BN) and cubic boron nitride (c-BN) and the growth of three dimensional (3D) BN structures, various defect structures introduce to BN monolayer, including point defects and especially highly curved defects such as n-fold rings, are investigated in detail. The calculated formation energies and structural analysis showed that 4-fold BN rings are the transient phase between h-BN to c-BN during c-BN nucleation. The charge density plots and density of states analysis further provide information about the electronic structure of these defect formations. Second of all, we have studied the formation of boron-nitride-carbon (BNC) ternary thin lms, so we observed the carbon nucleation in BN monolayer. These DFT based calculations show that carbon prefers the nitrogen site at rst step and the calculated defect energy indicates that carbon atoms tends to aggregate in BN hexagonal network, and hence increases the number of C-C bonds. BNC structures have magnetization of =1.0 B for odd number of carbon adsorption. Further substitution of carbon atoms into BN layer showed that carbon atomsform hexagonal rings instead of armchair or zigzag formations. Moreover, we calculated the vibrational modes of BN monolayer and BNC structures, and phonon density of states graphs are presented. The phonon frequencies intrinsic to C-C bond oscillations are observed, which is in good agreement with the experiment. Finally, point defects and ring formations on graphene are investigated in order to understand the Y-junction and kink formation in carbon nanotubes (CNTs). Pentagonal rings are the good candidates to initiate such 2D networks in CNTs. The curvature increases with increasing number of pentagonal rings. Moreover, interaction of sulphur atoms with graphene defects is studied. Final geometries and binding energies suggest that sulphur prefers to adsorb on defected regions, but it is not responsible for the formation of these structures or defects.
Open Access
Electro-magnetic properties and phononic energy dissipation in graphene based structures
(2008) Sevinçli, Haldun
With the synthesis of a single atomic plane of graphite, namely graphene honeycomb structure, active research has been focused on the massless Dirac fermion behavior and related artifacts of the electronic bands crossing the linearly at the Fermi level. This thesis presents a theoretical study on the electronic and magnetic properties of graphene based structures, and phononic energy dissipation. First, functionalization of these structures by 3d-transition metal (TM) atoms is investigated. The binding energies, electronic and magnetic properties have been investigated for the cases where TM-atoms adsorbed to a single side and double sides of graphene. It is found that 3d-TM atoms can be adsorbed on graphene with binding energies ranging between 0.10 to 1.95 eV depending on their species and coverage density. Upon TM-atom adsorption graphene becomes a magnetic metal. TM-atoms can also be adsorbed to graphene nanoribbons with armchair edge shapes (AGNRs). Binding of TM-atoms to the edge hexagons of AGNR yield the minimum energy state for all TM-atom species examined in this work and in all ribbon widths under consideration. Dependingon the ribbon width and adsorbed TM-atom species, AGNR, a non-magnetic semiconductor, can either be a metal or a semiconductor with ferromagnetic or anti-ferromagnetic spin alignment. Interestingly, Fe or Ti adsorption makes certain AGNRs half-metallic with a 100% spin polarization at the Fermi level. These results indicate that the properties of graphene and graphene nanoribbons can be strongly modified through the adsorption of 3d TM atoms. Second, repeated heterostructures of zigzag graphene nanoribbons of different widths are shown to form multiple quantum well structures. Edge states of specific spin directions can be confined in these wells. The electronic and magnetic state of the ribbon can be modulated in real space. In specific geometries, the absence of reflection symmetry causes the magnetic ground state of whole heterostructure to change from antiferromagnetic to ferrimagnetic. These quantum structures of different geometries provide novel features for spintronic applications. Third, as a possible device application, a resonant tunnelling double barrier structure formed from a finite segment of armchair graphene nanoribbon with varying widths has been proposed based on first-principles transport calculations. Highest occupied and lowest unoccupied states are confined in the wider region, whereas the narrow regions act as tunnelling barriers. These confined states are identified through the energy level diagram and isosurface charge density plots which give rise to sharp peaks originating from resonant tunnelling effect. Finally, we studied dynamics of dissipation of local vibrations to the surrounding substrate. A model system consisting of an excited nano-particle which is weakly coupled with a substrate is considered. Using three different methods, the dynamics of energy dissipation for different types of coupling between the nano-particle and the substrate is studied, where different types of dimensionality and phonon densities of states were also considered for the substrate. Results of this theoretical analysis are verified by a realistic study. To this end the phonon modes and interaction parameters involved in the energy dissipation from an excited benzene molecule to the graphene are calculated performing first-principles calculations.
Open Access
First-principles investigation of functionalization of graphene
(2013) Korkmaz, Yaprak
The graphene sheet is a single-atom thick novel material and attracts great interest due to its unique features. However, it is a metallic material with no bandgap, which makes it difficult to integrate in electronic applications. Adatom adsorption is one of the promising ways to make this structure functional. To this end, electronic and structural properties of graphene have been investigated by using density functional theory formalism in order to understand atomic level interaction between halogen adatoms and graphene layer. The most common adatom, hydrogen, has also been studied. In this study, plane-wave, pseudopotential density functional theory calculations were carried out using generalized gradient approximations for the exchange correlation potential with the Quantum Espresso package. In order to obtain fully relaxed structures, geometry optimization has been performed in all of the calculations. The adatom-graphene system is modelled with a 4 × 4 graphene supercell. Adsorption energies of halogen adatoms and dimers adsorbed on highly symmetric positions on graphene layer are calculated. Different configurations of adatoms have been tested. Specific properties such as band structure and density of states of these system have been investigated. The results show that a fully covered graphene layer is stable and optimized structures exhibit a band gap of a few eV. The most stable structure among halogen adatoms is the fluorine adsorbed on graphene. It has the highest electronegativity, which is the reason for high electron transfer from the graphene layer. This is the reason of the formation of covalent bonds. Furthermore, the most stable configuration is found to be chair configuration with the halogen atoms alternating in both sides of the layer.
Unknown
Graphene-enabled electrically switchable radar-absorbing surfaces
(Nature Publishing Group, 2015) Balci O.; Polat, E.O.; Kakenov, N.; Kocabas, C.
Radar-absorbing materials are used in stealth technologies for concealment of an object from radar detection. Resistive and/or magnetic composite materials are used to reduce the backscattered microwave signals. Inability to control electrical properties of these materials, however, hinders the realization of active camouflage systems. Here, using large-area graphene electrodes, we demonstrate active surfaces that enable electrical control of reflection, transmission and absorption of microwaves. Instead of tuning bulk material property, our strategy relies on electrostatic tuning of the charge density on an atomically thin electrode, which operates as a tunable metal in microwave frequencies. Notably, we report large-area adaptive radar-absorbing surfaces with tunable reflection suppression ratio up to 50 dB with operation voltages <5 V. Using the developed surfaces, we demonstrate various device architectures including pixelated and curved surfaces. Our results provide a significant step in realization of active camouflage systems in microwave frequencies. © 2015 Macmillan Publishers Limited. All rights reserved.
Open Access
High performance floating gate memories using graphene as charge storage medium and atomic layer deposited high-k dielectric layers as tunnel barrier
(2013) Kocaay, Deniz
With the ongoing development in portable electronic devices, low power consumption, improved data retention rate and higher operation speed are the merits demanded by modern non-volatile memory technology. Flash memory devices with discrete charge-trapping media are regarded as an alternative solution to conventional floating gate technology. Flash memories utilizing Sinitride as charge storage media dominate due to enhanced endurance, better scaling capability and simple fabrication. The use of high-k dielectrics as tunnel layer and control layer is also crucial in charge-trap flash memory devices since they allow further scaling and enhanced charge injection without data retention degradation. Atomic layer deposition (ALD) is a powerful technique for the growth of pinhole-free high-k dielectrics with precisely controlled thickness and high conformality. The application of graphene as charge trapping medium in flash memory devices is promising to obtain improved charge storage capability with miniaturization. Graphene acts as an effective charge storage medium due to high density of states in deep energy levels. In this thesis, we fabricate graphene flash memory devices with ALD-grown HfO2/AlN as tunnel layer and Al2O3 as control layer. Graphene oxide nanosheets are derived from the acid exfoliation of natural graphite by Hummers Method. The graphene layer is obtained by spin-coating of water soluble graphene oxide suspension followed by a thermal annealing process. Memory performance including hysteresis window, data retention rate and program transient characteristics for both electron and hole storage mechanisms are determined by performing high frequency capacitance-voltage measurements. For comparing the memory effect of graphene on device performance, we also fabricate and characterize identical flash capacitors with Si-rich SiN layer as charge storage medium and HfO2 as tunnel oxide layer. The Si-nitride films are deposited with high SiH4/NH3 gas flow ratio by plasma-enhanced chemical vapor deposition system. Graphene flash memory devices exhibit superior memory performance. Compared with Si-nitride based cells, hysteresis window, retention performance and programming speed are both significantly enhanced with the use of graphene. For electron storage, graphene flash memory provides a saturated flat band shift of 1.2 V at a write-pulse duration of 100 ns with a voltage bias of 5 V. The high density of states and high work function of graphene improve the memory performance, leading to increased charge storage capability, enhanced retention rate and faster programming operation at low voltages. The use of graphene as charge storage medium and ALD-grown high-k dielectrics as tunnel and control layers improves the existing flash technology and satisfies the requirements including scalability, at least 10-year retention, low voltage operation, faster write performance and CMOS-compatible fabrication.
Open Access
Probing interfacial processes on carbon nanotubes and graphene surfaces
(2012) Kakenov, Nurbek
The surface of low-dimensional carbon (carbon nanotubes and graphene) has unique electronic properties due to the delocalized p-orbitals. Very high carrier mobility with nanoscale dimension make carbon nanotubes and graphene promising candidates for high performance electronics. Besides electronic properties, the delocalized orbitals have a strong tendency to adsorb aromatic molecules via p-electronic interactions. The strong non-covalent interactions between the graphitic surface and organic molecules provide a unique template for supramolecular chemistry and sensing applications. A comprehensive understanding of these forces at atomic and molecular level still remains a challenge. In this thesis, we have used carbon nanotube networks and graphene as model systems to understand molecular interactions on carbon surface. We have developed processes to integrate these model materials with sensitive and surface specific sensors, such as surface plasmon sensor and quartz crystal microbalance. In the first part of the thesis, we integrated surface plasmon resonance (SPR) sensors with networks of single-walled carbon nanotubes to study interactions between SWNT and organic molecules. In the second part, we probe interfacial processes on graphene surface by mass detection. We anticipate that the developed methods could provide a sensitive means of detecting fundamental interaction on carbon surfaces.