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Register a new userFullerene based devices for molecular electronics
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Added by
Gianaurelio Cuniberti
Publication date
2001
fields
Physics
and research's language is
English
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We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with the Landauer formalism. Owing to low-dimensionality, electron transport is very sensitive to the strength and geometry of interfacial bonds. Molecular contact between interfacial atoms and electrodes gives rise to a complex conductance dependence on the electron energy exhibiting spectral features of both the molecule and electrodes. These are attributed to the electronic structure of the C_60 molecule and to the local density of states of the leads, respectively.
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{it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of atomic junctions, which integrates the non-equilibrium Greens function method with density functional theory. This is currently implemented in the package {it Smeagol}. The heart of {it Smeagol} is our novel scheme for constructing the surface Greens functions describing the current/voltage probes. It consists of a direct summation of both open and closed scattering channels together with a regularization procedure of the Hamiltonian, and provides great improvements over standard recursive methods. In particular it allows us to tackle material systems with complicated electronic structures, such as magnetic transition metals. Here we present a detailed description of {it Smeagol} together with an extensive range of applications relevant for the two burgeoning fields of spin and molecular-electronics.
We discuss transport through double gated single and few layer graphene devices. This kind of device configuration has been used to investigate the modulation of the energy band structure through the application of an external perpendicular electric field, a unique property of few layer graphene systems. Here we discuss technological details that are important for the fabrication of top gated structures, based on electron-gun evaporation of SiO$_2$. We perform a statistical study that demonstrates how --contrary to expectations-- the breakdown field of electron-gun evaporated thin SiO$_2$ films is comparable to that of thermally grown oxide layers. We find that a high breakdown field can be achieved in evaporated SiO$_2$ only if the oxide deposition is directly followed by the metallization of the top electrodes, without exposure to air of the SiO$_2$ layer.
We report a systematic study of the contact resistance present at the interface between a metal (Ti) and graphene layers of different, known thickness. By comparing devices fabricated on 11 graphene flakes we demonstrate that the contact resistance is quantitatively the same for single-, bi-, and tri-layer graphene ($sim800 pm 200 Omega mu m$), and is in all cases independent of gate voltage and temperature. We argue that the observed behavior is due to charge transfer from the metal, causing the Fermi level in the graphene region under the contacts to shift far away from the charge neutrality point.
The celebrated electronic properties of graphene have opened way for materials just one-atom-thick to be used in the post-silicon electronic era. An important milestone was the creation of heterostructures based on graphene and other two-dimensional (2D) crystals, which can be assembled in 3D stacks with atomic layer precision. These layered structures have already led to a range of fascinating physical phenomena, and also have been used in demonstrating a prototype field effect tunnelling transistor - a candidate for post-CMOS technology. The range of possible materials which could be incorporated into such stacks is very large. Indeed, there are many other materials where layers are linked by weak van der Waals forces, which can be exfoliated and combined together to create novel highly-tailored heterostructures. Here we describe a new generation of field effect vertical tunnelling transistors where 2D tungsten disulphide serves as an atomically thin barrier between two layers of either mechanically exfoliated or CVD-grown graphene. Our devices have unprecedented current modulation exceeding one million at room temperature and can also operate on transparent and flexible substrates.
To explain recent experiment showing the role of odd fullerenes in formation of abundant fullerene isomers a reactive molecular dynamics (MD) study has been performed. Three types of bond rearrangement reactions are found by MD simulations at 3000 K in odd fullerenes which contain an extra sp atom among all other sp$^2$ atoms. The first type is sto-chastic sp-defect migration analogous to exchange mechanism of adatom migration on a surface. The second type cor-responds to changes in the ring configuration of the sp$^2$-structure assisted by the sp atom which can lead to annealing of seven-membered rings or separation of five-membered rings. The third type is formation of short-living one-coordinated atoms or two additional sp atoms. Annihilation of a pair of sp defects has been also observed in the MD simulations. It is shown that the frequency of sp-defect migration at a lower temperature, as estimated from performed density functional theory calculations of the barriers of sp-defect migration events, is sufficient to deliver the sp atom to defects of sp$^2$ structure during the fullerene formation time. Based on these results, we propose to supplement the self-organization paradigm of fullerene formation by the following four-stage atomistic mechanism of formation of abundant isomers of fullerenes: 1) attachment of single carbon atoms, 2) sp-defect migration to sp$^2$-structure defects, 3) sp$^2$-defect annealing assisted by the sp atom and 4) subsequent annihilation of pairs of sp defects.
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