Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation

Li, Y.W.; Yao, Jinhuan; Zou, Zhengguang; Yang, Jianwen; Le, Shiru

doi:10.1016/j.comptc.2011.08.014

Cited by 8 publications

(7 citation statements)

References 37 publications

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“…One of the effective methods of gaining the modified molecular orbitals is diagonalization of molecular projected self-consistent Hamiltonian (MPSH) matrix in which the self-consistent Hamiltonian of the molecular junction is projected onto the molecule [28,61,62]. In the spectra, the MPSH eigenvalues for each molecular junction are depicted as circles in red color and the frontier molecular orbitals near the E F : highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMOÀ1, and LUMOþ1 which are closely related to the electron transport, are drawn as well.…”

Section: Resultsmentioning

confidence: 99%

A comparative study of electron transport in benzene molecule covalently bonded to gold and silicon electrodes for pioneering the electron transport properties of silicon quantum dot-molecule hybrid polymers

Choi

Pham

Jeong

2015

Current Applied Physics

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Section: Resultsmentioning

confidence: 99%

A comparative study of electron transport in benzene molecule covalently bonded to gold and silicon electrodes for pioneering the electron transport properties of silicon quantum dot-molecule hybrid polymers

Choi

Pham

Jeong

2015

Current Applied Physics

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“…This reflects the importance of the extended conjugation from the neighboring ring. Nevertheless, a high degree of conjugation does not guarantee good conductance based on the tunneling mechanism of electron transport, where the latter decay exponentially with distance …”

Section: Results and Discussionmentioning

confidence: 99%

First-Principles Calculations of Electron Transport through Azulene

2016

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Electron transport through azulene, a nonalternant hydrocarbon, has been investigated using nonequilibrium Green’s function approach combined with density functional theory. I–V characteristics of azulene wired from different positions between two gold electrodes have been calculated. The results indicated that current strength correlates with orbitals amplitudes. Out of nine investigated azulene dithiolates, four molecular junctions (1,3-, 1,5-, 2,6-, and 4,7-connections) show high current compared with only one position from naphthalene dithiolate (1,4-). A current rectification ratio of ca. 4 was found in case of 2,7-azulene dithiolate. The remaining connections give low to moderate current. Aromaticity and ability of different connections to form quinonoid structure were used to explain electrical conductivity of the studied molecular junctions. The data were interpreted in terms of transmission spectra and molecular projected self-Hamiltonian eigenstates. Orbital symmetry rule and quantum interference have also been discussed.

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“…) is the transmission coeffecient for electrons with energy E at bias V; µ L and µ R are the electrochemical potential of the left and right electrodes, respectively. The energy region which contributes to current integral is called bias window 35 . It is given by µ L = E F -eV b /2 and µ R = E F + eV b /2, E F is the average Fermi energy level and set as zero.…”

Section: Computational Methodologymentioning

confidence: 99%

“…Therefore, the HOMO-LUMO gap (HLG) is significantly decreased by increasing number of nitrogen atoms (from 4.15 eV for M0 to 1.25 eV for M4), which matches the I-V behavior of these molecules. Moreover, the eigenvalues of HOMOs are much closer to the Fermi level than LUMOs for all molecules which means that the current pass through these systems is driven by electron rather than hole transport 35,38 . Figure 7.…”

Section: Mpsh Eigenstates Analysismentioning

confidence: 99%

NEGF-DFT Study on Tuning Electrical Conductivity of Benzene-1, 4-dithiol

2016

Chem Sci Trans

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In this paper, tuning electrical conductivity of benzene-1,4-dithiol (M0) has been done through sequential substitute of the CH groups by nitrogen atoms in the molecular skeleton of the benzene ring and constitutional isomery. I-V characteristics of seven derivatives of M0 using nonequilibrium Green's function (NEGF) approach combined with density functional theory (DFT) have been investigated. Our findings have been interpreted in terms of transmission spectra and molecular projected self-consistent Hamiltonian (MPSH). The results obtained show a slight effect on the conductivity at low bias with the insertion of nitrogen atoms in the benzene ring while an increase in the conductivity is observed at high bias. The results also showed that constitutional isomery significantly affects the I-V behavior of the diazabenzenes at all applied voltages, at a given bias the current varies by 30-40%. The data give the following conductivity order: pyrimidine-1,4dithiolate > pyrazine-1,4-dithiolate > pyridazine-1,4-dithiolate. These findings indicate that the structural factors would be helpful for designing molecular wires for nanoscale applications.

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Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation

Cited by 8 publications

References 37 publications

A comparative study of electron transport in benzene molecule covalently bonded to gold and silicon electrodes for pioneering the electron transport properties of silicon quantum dot-molecule hybrid polymers

A comparative study of electron transport in benzene molecule covalently bonded to gold and silicon electrodes for pioneering the electron transport properties of silicon quantum dot-molecule hybrid polymers

First-Principles Calculations of Electron Transport through Azulene

NEGF-DFT Study on Tuning Electrical Conductivity of Benzene-1, 4-dithiol

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