Coherent electron transport in quasi one-dimensional carbon-based systems

Deretzis, Ioannis; Magna, A. La

doi:10.1140/epjb/e2011-20134-x

Cited by 15 publications

(7 citation statements)

References 92 publications

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“…However, there has been a debate whether the Ando's formalism is complete [31], and as has been pointed out, the combination of the Keldysh formalism and DFT is still very often computationally demanding [21], [27], motivating intensive research for solutions to this difficulty. An interesting discussion of different types of the optimization techniques may be found in [25], [26], [32].…”

Section: Introductionmentioning

confidence: 99%

“…The combination of PFMT and tight-binding model leads to transparent matrix structures which are numerically solvable in a direct manner, in contrast with the iterative matrix algebra characteristic of the NEGF calculations which require special numerical optimization methods [32]. Furthermore, integrated tight-binding approximation allows us to discretize the entire model calculation in the real-space, and equally important, to make time economies in the numerical computations.…”

Section: Introductionmentioning

confidence: 99%

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Electronic conductance via atomic wires: a phase field matching theory approach

Szczęśniak

Khater

2012

Eur. Phys. J. B

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A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-Büttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd-and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.PACS number(s): 73.63. Nm, 03.65.Fd, 31.15.xf

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Electronic conductance via atomic wires: a phase field matching theory approach

Szczęśniak

Khater

2012

Eur. Phys. J. B

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“…It crowns an effort of many groups who provided the excitonic gaps calculation in one-dimensional carbon chains [11,12] and predicted the excitonic features in carbon chains [13]. This study has revealed the radiative lifetime of an exciton of the order of 1ns [1].…”

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confidence: 87%

Exciton radiative lifetime in a monoatomic carbon chain

et al. 2021

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Linear carbon-based materials such as polyyne and cumulene oligomers provide a versatile platform for nano-physics and engineering. Direct gap quasi-1D polyyne structures are promising for the observation of strong and unusual excitonic effects arising due to the two-dimensional quantum confinement. Recently, we reported on the observation of sharp exciton peaks in low temperature photoluminescence spectra of polyyne chains (Kutrovskaya S et al 2020 Nano Lett. 20 6502–9). Here, we analyze the time-resolved optical response of this system. We extend the non-local dielectric response theory to predict the exciton radiative lifetime dependence on the band-gap value and on the length of the chain. A good agreement between the experiment and the theory is achieved.

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“…where c = c s +c l is the lattice constant, and E g , the band gap, is given by the expression 2 |α − β|. However, there is some controversy surrounding the precise value of the band gap, since various numerical methods yield drastically different results [21,31], with a range of almost 4 eV between them. It should be noted that the approximate, albeit incomplete, band structure of a finite-length polyyne chain can be obtained by using a simple zonefolding approximation of the band structure of the infinite chain.…”

Section: Theoretical Modelmentioning

confidence: 99%

Terahertz transitions in finite carbon chains

Hartmann,

Kutrovskaya,

Kucherik

et al. 2021

Preprint

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Coherent electron transport in quasi one-dimensional carbon-based systems

Cited by 15 publications

References 92 publications

Electronic conductance via atomic wires: a phase field matching theory approach

Electronic conductance via atomic wires: a phase field matching theory approach

Exciton radiative lifetime in a monoatomic carbon chain

Terahertz transitions in finite carbon chains

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