Incoherent transport through molecules on silicon in the vicinity of a dangling bond

Raza, Hassan; Bevan, Kirk H.; Kienle, Diego

doi:10.1103/physrevb.77.035432

Cited by 21 publications

(37 citation statements)

References 36 publications

(48 reference statements)

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“…Thus, a semi-empirical method such as the extended Hückel theory (EHT) seems to be a good tradeoff, since it is computationally inexpensive and captures most of the electronic and atomic structure effects present in more rigorous methods [3]. Using the EHT approach, systems with up to 1,000 atoms can be simulated easily [4].…”

Section: Introductionmentioning

confidence: 99%

An extended Hückel theory based atomistic model for graphene nanoelectronics

Raza

Kan

2008

J Comput Electron

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An atomistic model based on the spin-restricted extended Hückel theory (EHT) is presented for simulating electronic structure and I-V characteristics of graphene devices. The model is applied to zigzag and armchair graphene nano-ribbons (GNR) with and without hydrogen passivation, as well as for bilayer graphene. Further calculations are presented for electric fields in the nano-ribbon width direction and in the bilayer direction to show electronic structure modification. Finally, the EHT Hamiltonian and NEGF (Nonequilibrium Green's function) formalism are used for a paramagnetic zigzag GNR to show 2e 2 /h quantum conductance.

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Section: Introductionmentioning

confidence: 99%

An extended Hückel theory based atomistic model for graphene nanoelectronics

Raza

Kan

2008

J Comput Electron

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“…To improve DFT-based models several approaches were suggested, including inelastic electron-vibron interaction [121,272,273,126,274,275,276,277,278,279] or Coulomb interaction beyond mean-field level [280], or based on the LDA+U approache [281]. The principally different alternative to DFT is to use an initio quantum chemistry based many-body quantum transport approach [282,283,284,285].…”

Section: Atomistic Transport Theorymentioning

confidence: 99%

Green Function Techniques in the Treatment of Quantum Transport at the Molecular Scale

Ryndyk

Gutiérrez²,

Song

2009

Springer Series in Chemical Physics

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The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include out-of-equilibrium situations typical for electrical/heat transport as well as to take into account interaction effects in a systematic way. Equilibrium Green function techniques and their extension to non-equilibrium situations via the Keldysh formalism build one of the pillars of current state-of-the-art approaches to quantum transport which have been implemented in both model Hamiltonian formulations and first-principle methodologies. In this chapter we offer a tutorial overview of the applications of Green functions to deal with some fundamental aspects of charge transport at the nanoscale, mainly focusing on applications to model Hamiltonian formulations.

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“…Approximating D by a scalar treats T 1 and T 2 times in an average manner and seems to reproduce experiments [4]. G n and G p are the electron and hole correlation functions, respectively.…”

Section: Introductionmentioning

confidence: 89%

“…Since s , G, G n , and in,out s [4,5,7] depend on each other, one needs to solve for these in a self-consistent manner giving this scheme the name SCBA.…”

Section: Introductionmentioning

confidence: 99%

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An atomistic quantum transport solver with dephasing for field-effect transistors

Raza

Kan

2008

J Comput Electron

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Extended Hückel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental characteristics for such devices. These elastic and inelastic dephasing effects are expected to be important in quantum devices with the feature size around 10 nm, and hence an efficient and versatile solver is needed. This model should have flexibility to be applied to a wide range of nano-scale devices, along with 3D electrostatics, for arbitrary shaped contacts and surface roughness. We report one such EHT-NEGF solver with dephasing by selfconsistent Born approximation (SCBA). 3D electrostatics is included using a finite-element scheme. The model is applied to a single wall carbon nanotube (CNT) cross-bar structure with a C 60 molecule as the active channel. Without dephasing, a negative differential resistance (NDR) peak appears when the C 60 lowest unoccupied molecular orbital level crosses a van Hove singularity in the 1D density of states of the metallic CNTs acting as contacts. This NDR diminishes with increasing dephasing in the channel as expected.

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Incoherent transport through molecules on silicon in the vicinity of a dangling bond

Cited by 21 publications

References 36 publications

An extended Hückel theory based atomistic model for graphene nanoelectronics

An extended Hückel theory based atomistic model for graphene nanoelectronics

Green Function Techniques in the Treatment of Quantum Transport at the Molecular Scale

An atomistic quantum transport solver with dephasing for field-effect transistors

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