Theory of an all-carbon molecular switch

Gutiérrez, Rafael; Fagas, Giorgos; Cuniberti, Gianaurelio; Großmann, Frank; Schmidt, R.; Richter, Klaus

doi:10.1103/physrevb.65.113410

Cited by 100 publications

(103 citation statements)

References 37 publications

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“…It allows to describe the quantum conductance and the current-voltage characteristics of the system in the device configuration between metallic leads, when the quantum electron structure of the system molecule+leads is known. However, the most manageable formulation of the theory, based on the computation of the Green function (electron propagator), does not allow a straightforward interplay with first-principle methods that are applied to calculate the molecular electronic structure (except for very recent formulations [85][86][87][88] that are still very cumbersome and have not yet been applied to DNA-based wires). Therefore, we split our review of the theoretical investigations in two sets.…”

Section: Methods To Study Quantum Transport At the Molecular Scalementioning

confidence: 99%

Charge Transport in DNA-Based Devices

Porath

Cuniberti

Felice

2004

Topics in Current Chemistry

274

191

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Charge migration along DNA molecules has attracted scientific interest for over half a century.Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution chemistry experiments on large numbers of molecules, triggered a series of direct electrical transport measurements through DNA single molecules, bundles and networks. These measurements are reviewed and presented here. From these experiments we conclude that electrical transport is feasible in short DNA molecules, in bundles and networks, but blocked in long single molecules that are attached to surfaces. The experimental background is complemented by an account of the theoretical/computational schemes that are applied to study the electronic and transport properties of DNA-based nanowires. Examples of selected applications are given, to show the capabilities and limits of current theoretical approaches to accurately describe the wires, interpret the transport measurements, and predict suitable strategies to enhance the conductivity of DNA nanostructures.

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Section: Methods To Study Quantum Transport At the Molecular Scalementioning

confidence: 99%

Charge Transport in DNA-Based Devices

Porath

Cuniberti

Felice

2004

Topics in Current Chemistry

274

191

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“…The interfacing across various electronic structure platforms and the SC NEGF extensions build on previous work on the transport properties of mesoscopic systems 38,39 and molecular junctions. 24,40 1. Low-bias regime…”

Section: B Transport Propertiesmentioning

confidence: 99%

“…TiMeS currently has interfaces to accept this information from OpenMX, [35][36][37] DFTB þ , 27 and the Quantum Espresso plane-wave DFT code via transformation to Wannier orbitals. 41,42 Like other localized-orbital electronic transport codes based on Landauer or NEGF theory, [21][22][23][24] TiMeS calculates the self-energy of the semi-infinite electrodes based on the surface Green's function for the given "on-site" and "hopping" Hamiltonian and overlap matrices for the electrodes. 43 The entire transport region is broken into three sub-regions: the two electrodes and a scattering region (see Fig.…”

Section: B Transport Propertiesmentioning

confidence: 99%

“…Over the last decade, the description of electronic quantum transport based on computational methods has become one of the core topics in atomic-scale modeling and device simulations, 20 and the explicit electronic structure of materials has been considered from approximate methods that use empirical bulk parameterization 15 to first-principles approaches, [21][22][23] and approximations thereof. 13,[23][24][25] In this paper, we first discuss our own quantum transport implementation (TiMeS-Transport in Mesoscopic Systems). Separating the step that provides the electronic structure description from the transport module, TiMeS offers a crossplatform solution that allows efficient calculations of materials transport properties and realistic device simulations to extract current-voltage and transfer characteristics.…”

Section: Introductionmentioning

confidence: 99%

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Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Sharma

Ansari

Feldman

et al. 2013

Journal of Applied Physics

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Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a cross-platform quantum transport computation tool. Using first-principles electronic structure, it allows for flexible and efficient calculations of materials transport properties and realistic device simulations to extract current-voltage and transfer characteristics. We apply this computational method to the calculation of the mean free path in silicon nanowires with dopant and surface oxygen impurities. The dependence of transport on basis set is established, with the optimized double zeta polarized basis giving a reasonable compromise between converged results and efficiency. The current-voltage characteristics of ultrascaled (3 nm length) nanowire-based transistors with p-i-p and p-n-p doping profiles are also investigated. It is found that charge self-consistency affects the device characteristics more significantly than the choice of the basis set. These devices yield sourced-drain tunneling currents in the range of 0.5 nA (p-n-p junction) to 2 nA (p-i-p junction), implying that junctioned transistor designs at these length scales would likely fail to keep carriers out of the channel in the off-state. (C) 2013 AIP Publishing LLC

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“…The need for methods going beyond the standard approach based on density functional theory combined with Landauer-like elastic scattering [2][3][4][5][6][7][8][9][10][11][12] has been clear for a number of years. It is only recently that more advanced methods to treat electronic interaction have appeared, for example those based on the many-body GW approximation [13][14][15] .…”

mentioning

confidence: 99%

Nonequilibrium transport with self-consistent renormalized contacts for a single-molecule nanodevice with electron-vibron interaction

Ness

Dash

2012

Phys. Rev. B

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We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B 84, 235428 (2011)]. We consider a model singlemolecule nanojunction in the presence of two kinds of electron-vibron interactions. In terms of electron density matrix, one interaction is diagonal in the central region and the second is offdiagonal in between the central region and the left electrode. We use a non-equilibrium Green's function technique to calculate the system's properties in a self-consistent manner. The interaction self-energies are calculated at the Hartree-Fock level in the central region and at the Hartree level for the crossing interaction. Our calculations are performed for different transport regimes ranging from the far off-resonance to the quasi-resonant regime, and for a wide range of parameters. They show that a non-equilibrium (i.e. bias dependent) static (i.e. energy independent) renormalisation is obtained for the nominal hopping matrix element between the left electrode and the central region. Such a renormalisation is highly non-linear and non-monotonic with the applied bias, however it always lead to a reduction of the current, and also affects the resonances in the conductance. Furthermore, we show that the relationship between the non-equilibrium charge susceptibility and dynamical conductance still holds even in the presence of crossing interaction. I. INTROThe theory of quantum transport in nano-scale devices has evolved rapidly over the past decade, as advances in experimental techniques have made it possible to probe transport properties (at different temperatures) down to the single-molecule scale. Furthermore simultaneous measurement of charge and heat transport through single molecules is now also possible 1 . The development of accurate theoretical methods for the description of quantum transport at the single-molecule level is essential for continued progress in a number of areas including molecular electronics, spintronics, and thermoelectrics.One of the longstanding problems of quantum charge transport is the establishment of a theoretical framework which allows for quantitatively accurate predictions of conductance from first principles. The need for methods going beyond the standard approach based on density functional theory combined with Landauer-like elastic scattering 2-12 has been clear for a number of years. It is only recently that more advanced methods to treat electronic interaction have appeared, for example those based on the many-body GW approximation 13-15 . Alternative frameworks to deal with the steady-state or timedependent transport are given by many-body perturbation theory based on the non-equilibrium (NE) Green's function (GF) formalism: in these approaches, the interactions and (initial) correlations are taken into account by using conserving approximations for the many-body self-energy [16][17][18][19][20][21][22][23][24][25] . Other kinds of interactions, e.g. electron-vibron coupling, also play an impo...

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Theory of an all-carbon molecular switch

Cited by 100 publications

References 37 publications

Charge Transport in DNA-Based Devices

Charge Transport in DNA-Based Devices

Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Nonequilibrium transport with self-consistent renormalized contacts for a single-molecule nanodevice with electron-vibron interaction

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