Modified Superexchange Model for Electron Tunneling Across the Terminated Molecular Wire

Петров, Е. С.

doi:10.1002/pssb.201900092

Cited by 10 publications

(5 citation statements)

References 94 publications

(297 reference statements)

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“…The coupling between bridging wire units and the coupling of terminal wire units to the electrodes promote the realization of super-exchange interaction. It should be noted that the superexchange assumes that the orbital states of molecular wires are not filled by transferred electrons/holes, so it participates in the generation of tunneling paths in a virtual way [264]. So far, there are massive related studies on the realization of charge tunneling via superexchange interaction.…”

Section: Charge Transfer Of Excitonmentioning

confidence: 99%

Single-molecule nano-optoelectronics: insights from physics

Li¹,

Zhou²,

Zhao³

et al. 2022

Rep. Prog. Phys.

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Single-molecule optoelectronic devices promise a potential solution for miniaturization and functionalization of silicon-based microelectronic circuits in the future. For decades of its fast development, this field has made significant progress in the synthesis of optoelectronic materials, the fabrication of single-molecule devices and the realization of optoelectronic functions. On the other hand, single-molecule optoelectronic devices offer a reliable platform to investigate the intrinsic physical phenomena and regulation rules of matters at the single-molecule level. To further realize and regulate the optoelectronic functions toward practical applications, it is necessary to clarify the intrinsic physical mechanisms of single-molecule optoelectronic nanodevices. Here, we provide a timely review to survey the physical phenomena and laws involved in single-molecule optoelectronic materials and devices, including charge effects, spin effects, exciton effects, vibronic effects, structural and orbital effects. In particular, we will systematically summarize the basics of molecular optoelectronic materials, and the physical effects and manipulations of single-molecule optoelectronic nanodevices. In addition, fundamentals of single-molecule electronics, which are basic of single-molecule optoelectronics, can also be found in this review. At last, we tend to focus the discussion on the opportunities and challenges arising in the field of single-molecule optoelectronics, and propose further potential breakthroughs.

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Section: Charge Transfer Of Excitonmentioning

confidence: 99%

Single-molecule nano-optoelectronics: insights from physics

Li¹,

Zhou²,

Zhao³

et al. 2022

Rep. Prog. Phys.

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“…where and are coupling constants specifying the shift and broadening of molecular levels due to the metal-molecule interaction [15,16], and the matrix elements of the Green function 1,1 , , , and 1, are defined in Eq. ( 8).…”

Section: Transmission Spectra For a Bounded Polyene Chainmentioning

confidence: 99%

Analytic Analysis of Electronic and Transport Properties of Finite Polyenes

Malysheva

2021

Ukr. J. Phys.

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Various important characteristics of finite polyene chains are found on the basis of approximate solutions of the characteristic equations. The obtained approximate and limit expressions for the wave functions, energy gap, etc. can be used for the analysis of the electronic and transport properties of polyenes, which gives a deeper understanding of the fundamental properties of finite alternating polyene chains. We also demonstrate the high efficiency of the proposed approximations as a zero-order estimate for the numerical solution of the characteristic equation.

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“…The most popular are the Simmons model of electron tunnelling through a rectangular barrier and the McConnel superexchange model [12,13] (see the use of models, for example, in [9,11,[14][15][16]). Recently, a modified superexchange model of tunnelling transmission has been proposed, from which the expressions for the attenuation factors obtained in the framework of the Simmons and McConnel models follow as special cases [17,18].…”

Section: Barrier and Superexchange Models For The Analysis Of Tunnelling 651mentioning

confidence: 99%

Barrier and Superexchange Models for the Analysis of Tunnelling Current in Molecular Junctions ‘Metal–Molecular Wire–Metal’

2020

Nanosist. Nanomater. Nanotehnol.

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Based on the modified superexchange model, analytical expressions are obtained, which are convenient for analysing the tunnelling current through a molecular wire consisting of a regular chain connected to the electrodes by terminal groups. An ohmic tunnelling regime is considered, in which the terminal groups act as contact barriers, and the interaction of the chain with the electrodes is parameterized in the width factors. Analytical expressions for the current show that, for certain ratios between the key superexchange parameters, these expressions coincide in form with the expressions for the current obtained within the framework of the barrier model and the standard superexchange model, thereby showing the applicability conditions of these models. Thus, the barrier model can be used to analyse the current-voltage characteristics of the molecular wire in the presence of strongly delocalized molecular chain orbitals, whereas the standard superexchange model works with strong localization of molecular orbitals, i.e., with 'deep' tunnelling. The modified superexchange model also shows that a purely exponential current drop with increasing chain units appears, starting from a certain chain length, and depends significantly on the magnitude of the attenuation factor. An illustration of the results is for chains consisting of one-site and two-site repeating units. For such chains, in addition to the expressions for attenuation coefficients, formulas for preexponential factors are obtained, and it is shown that the estimation of the contact current by approximating the current-voltage characteristics of the wire to the possible value of the current at zero chain length is physically unjustified. For estimates of contact current, the minimum internal wire length must include two structural units of the chain.Із використанням модифікованого суперобмінного моделю одержано аналітичні вирази, які є зручними для аналізи тунельного струму через молекулярний провід, що складається з реґулярного ланцюжка, з'єднаного з електродами кінцевими групами. Розглядається режим омічного тунелювання, в якому кінцеві групи працюють як контактні бар'єри, а взає-

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Modified Superexchange Model for Electron Tunneling Across the Terminated Molecular Wire

Cited by 10 publications

References 94 publications

Single-molecule nano-optoelectronics: insights from physics

Single-molecule nano-optoelectronics: insights from physics

Analytic Analysis of Electronic and Transport Properties of Finite Polyenes

Barrier and Superexchange Models for the Analysis of Tunnelling Current in Molecular Junctions ‘Metal–Molecular Wire–Metal’

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