Theoretical tools for transport in molecular nanostructures

Carlo, Aldo Di; Gheorghe, M.; Lugli, Paolo; Sternberg, Michael; Seifert, Gotthard; Frauenheim, Thomas

doi:10.1016/s0921-4526(01)01445-4

Cited by 83 publications

(38 citation statements)

References 19 publications

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“…Next, we demonstrate that both the current and the signalto-noise ratio can be increased considerably by using this graphene-on-Au(111) material as a substrate when the tip moves over the nucleobases, by means of NEGF-DFT computations [31][32][33][34][35] with the gDFTB package. [36,37] As shown in Figure 4, for all three adenine bases, there are two maxima, spaced by about 2.0 . We note that although there are differences between the three current signals, the positions of the maxima are quite consistent.…”

Section: Resultsmentioning

confidence: 88%

Graphene on Au(111): A Highly Conductive Material with Excellent Adsorption Properties for High‐Resolution Bio/Nanodetection and Identification

et al. 2010

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Based on numerical simulations and experimental studies, we show that a composite material which consists of a sheet of graphene on a Au(111) surface exhibits both an excellent conductivity and the ability to stably adsorb biomolecules. If we use this material as a substrate, the signal-to-noise ratios can be greatly enhanced. The key to this unique property is that graphene can stably adsorb carbon-based rings, which are widely present in biomolecules, due to pi-stacking interactions while the substrate retains the excellent conductivity of gold. Remarkably, the signal-to-noise ratio is found to be so high that the signal is clearly distinguishable for different nucleobases when an ssDNA is placed on this graphene-on-Au(111) material. Our finding opens opportunities for a range of bio/nano-applications including single-DNA-molecule-based biodevices and biosensors, particularly, high-accuracy sequencing of DNA strands with repeating segments.

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Section: Resultsmentioning

confidence: 88%

Graphene on Au(111): A Highly Conductive Material with Excellent Adsorption Properties for High‐Resolution Bio/Nanodetection and Identification

et al. 2010

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“…The most popular is the approach combining density-functional theory (DFT) and NGF and known as DFT+NGF [246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268]. This method, however is not free from internal problems.…”

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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“…Thus, a smaller threshold voltage for conduction is expected in one direction than in the other direction. As an example, we have investigated the rectifying characteristic of the C 48 B 12 /C 6 H 14 /C 48 N 12 system by using nonequilibrium Green function theory in conjunction with a density functional based tight-binding model [26,27]. The rectifier molecule is connected to gold contacts that we treat in the s-wave approximation with a constant density of states near to the Fermi level [28].…”

Section: Figmentioning

confidence: 99%

Tailorable AcceptorC60−nBnand DonorC60−m
Xie
¹
,
Bryant
²
,
Zhao
³

et al. 2003
Phys. Rev. Lett.
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76
3
48
0
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Our first-principles calculations demonstrate that C60−nBn and C60−mNm molecules can be engineered as the acceptors and donors, respectively, which are needed for molecular electronics, by properly controlling the dopant number n and m in C60. As an example, we show that acceptor C48B12 and donor C48N12 are promising components for molecular rectifiers, carbon nanotube-based n-p-n (p-n-p) transistors and p-n junctions.PACS ( Modern microelectronics and computation are advancing at an extremely fast rate because of remarkable circuit miniaturization [1]. However, this trend will soon reach the scale of atoms or molecules. To continue toward faster and smaller computers, new schemes are required. Molecular electronics [2] is one such approach.One major problem in molecular electronics is connecting the functional molecules and assigning the observed electrical properties in an unambiguous way to the molecules in question [3,4]. Fullerenes [5] are large enough to be identified by transmission electron microscopy or scanning probe methods [4], are stable and easy to build into molecular circuits [5,6], and might be inserted into single-walled carbon nanotubes (SWNT) [7]. Hence, fullerenes should be ideal components for molecular electronics.As in semiconductor electronics [1], acceptor/donor pairs are critical for use in molecular electronics, for example, molecular rectifiers [2], nanoscale p-n-p transistors and p-n junctions [8]. For traditional silicon doping, group V atoms (for example, phosphorous) act as donors and group III ( for example, boron) are acceptors. Analogous acceptor/donor schemes are needed in molecular electronics [2]. Fullerenes are unique because they can be doped in several different ways (for example, endohedral [5], substitutional [5,9-11] and exohedral doping [5]). This should provide a wide range of possible acceptor/donor schemes.To design active molecular devices, components with controllable electronic properties are needed [2,3]. For example, to obtain molecular rectification, the lowest unoccupied molecular orbital (LUMO) of the acceptor should lie at or slightly above the Fermi level of the electrode and above the highest occupied molecular orbital (HOMO) of the donor [2]. Hence it is important to search for desired acceptor/donor pairs which satisfy the requirement. In this letter, we suggest a controlled approach to obtain such pairs from C 60 molecules by using substitutional doping. Because the average carbon-carbon bond length in C 60 is slightly larger than that in graphite, which can only be substitutionally doped by boron, and the force constants [5] are somewhat weakened by the curvature of the C 60 surface, both boron and nitrogen can substitute for one or more carbons in C 60 [9-11]. Our first-principles calculations demonstrate that C 60−n B n and C 60−m N m molecules can be engineered as the acceptors and donors, respectively, which are desired for molecular electronics by properly controlling the dopant number n and m. As an example, we present the electronic properti...

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Theoretical tools for transport in molecular nanostructures

Cited by 83 publications

References 19 publications

Graphene on Au(111): A Highly Conductive Material with Excellent Adsorption Properties for High‐Resolution Bio/Nanodetection and Identification

Graphene on Au(111): A Highly Conductive Material with Excellent Adsorption Properties for High‐Resolution Bio/Nanodetection and Identification

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

Tailorable AcceptorC60−nBnand DonorC60−m
Xie
¹
,
Bryant
²
,
Zhao
³

et al. 2003
Phys. Rev. Lett.
Self Cite
76
3
48
0
View full text Add to dashboard Cite

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Theoretical tools for transport in molecular nanostructures

Cited by 83 publications

References 19 publications

Graphene on Au(111): A Highly Conductive Material with Excellent Adsorption Properties for High‐Resolution Bio/Nanodetection and Identification

Graphene on Au(111): A Highly Conductive Material with Excellent Adsorption Properties for High‐Resolution Bio/Nanodetection and Identification

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

Tailorable AcceptorC60−nBnand DonorC60−mXie1, Bryant2, Zhao3 et al. 2003Phys. Rev. Lett.Self Cite763480View full textAdd to dashboardCite

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About

Tailorable AcceptorC60−nBnand DonorC60−m
Xie
¹
,
Bryant
²
,
Zhao
³

et al. 2003
Phys. Rev. Lett.
Self Cite
76
3
48
0
View full text Add to dashboard Cite