Contact-structure dependence of transport properties of a single organic molecule between Au electrodes

Kondo, Hisashi; Kino, Hiori; Nara, Jun; Ozaki, Taisuke; Ohno, Takahisa

doi:10.1103/physrevb.73.235323

Cited by 68 publications

(86 citation statements)

References 34 publications

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“…On the other hand, the equilibrium conductance obtained by us is several times smaller than the one computed in some other recent papers (see e.g. [5]) and also the shape of our differential conductance is more similar to the experimental one [1].…”

Section: Original Papersupporting

confidence: 66%

Study of the transport properties of a molecular junction as a function of the distance between the leads

García‐Suárez¹,

Kostyrko²,

Bailey³

et al. 2007

Physica Status Solidi (b)

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We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a function of a distance between the leads. We find that for the distance long enough the energy of the system is minimized when the molecule is bonded asymmetricaly, i.e. chemisorbed to one of the leads, whereas for the distance shorter than 12 Å the energy is minimized for the molecule sitting in the middle between the leads. We discuss possible consequences of the above findings for the transport properties of the junction.

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Section: Original Papersupporting

confidence: 66%

Study of the transport properties of a molecular junction as a function of the distance between the leads

García‐Suárez¹,

Kostyrko²,

Bailey³

et al. 2007

Physica Status Solidi (b)

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“…This transmission is typical for BDT calculations in the literature. 6,7,16,26,50 The red line shows the Post-SCF result, where the HOMO-LUMO gap is the same, but the peaks are slightly broadened with respect to the Full-SCF calculation. Also, the transmission is more "noisy," especially in the HOMO-LUMO gap.…”

Section: A Metal-molecule-metal Junctionsmentioning

confidence: 99%

Applicability of the wide-band limit in DFT-based molecular transport calculations

Verzijl¹,

Seldenthuis²,

Thijssen³

2013

The Journal of Chemical Physics

133

129

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Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as gold, the wide-band limit (WBL) is a particularly efficient choice. In this paper, we investigate the performance of different WBL schemes relative to more sophisticated approaches including the fully self-consistent non-equilibrium Green's function method. We find reasonably good agreement between all schemes for systems in which the molecule (and not the metal-molecule interface) dominates the transport properties. Moreover, our implementation of the WBL requires negligible computational effort compared to the ground-state density-functional theory calculation of a molecular junction. We also present a new approximate but efficient scheme for calculating transport with a finite bias. Provided the voltage drop occurs primarily inside the molecule, this method provides results in reasonable agreement with fully self-consistent calculations.

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“…Depending on the experimental setup, measured conductances vary between 10 −4 G 0 and 10 −1 G 0 [41,42,43,44,45], while the calculated values typically lie in the range (0.05 − 0.4) G 0 [3,13,16,17,18,46,47,48]. In general it has been found that the transmission function is strongly dependent on the bonding site of the S atom [18,47], while variations in the Au-S bond length only affects the transmission function weakly [46].…”

Section: Benzene-14-dithiol (Bdt) Between Au(111) Surfacesmentioning

confidence: 99%

Benchmark density functional theory calculations for nanoscale conductance

Strange

Kristensen

Thygesen

et al. 2008

The Journal of Chemical Physics

117

122

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We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT) methods, namely an ultrasoft pseudopotential plane wave code in combination with maximally localized Wannier functions, and the norm-conserving pseudopotential code Siesta which applies an atomic orbital basis set. For all systems we find that the Siesta transmission functions converge toward the plane-wave result as the Siesta basis is enlarged. Overall, we find that an atomic basis with double-zeta and polarization is sufficient (and in some cases even necessary) to ensure quantitative agreement with the plane-wave calculation. We observe a systematic down shift of the Siesta transmission functions relative to the plane-wave results. The effect diminishes as the atomic orbital basis is enlarged, however, the convergence can be rather slow.

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Contact-structure dependence of transport properties of a single organic molecule between Au electrodes

Cited by 68 publications

References 34 publications

Study of the transport properties of a molecular junction as a function of the distance between the leads

Study of the transport properties of a molecular junction as a function of the distance between the leads

Applicability of the wide-band limit in DFT-based molecular transport calculations

Benchmark density functional theory calculations for nanoscale conductance

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