Electrical conductivity of dithiophene-based diblock molecular junctions

Ahmed M. El-Nahas; Ahmed Gamea; Morad M. El-Hendawy; Kazunari Yoshizawa

doi:10.1016/j.comptc.2016.11.012

Electrical conductivity of dithiophene-based diblock molecular junctions

Ahmed M. El-Nahas, Ahmed Gamea, Morad M. El-Hendawy, Kazunari Yoshizawa

Department of Fundamental Organic Chemistry

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

Electron transport through a diblock molecule containing dithiophene moiety (Diheterocyclopentadiene Dithiophene Dithiol, DXDTDT) has been studied using non-equilibrium Green's function approach combined with density functional theory. I-V characteristics of five molecular junctions were calculated. The results obtained show a modest current rectification of RR = 1.7–3.4 with the highest rectification ratio (RR = 3.4) was recorded for DBDTDT at 0.3 V. A little negative differential resistance (NDR) behavior was reported for Diborole Dithiophene Dithiol (DBDTDT), Disilole Dithiophene Dithiol (DSiDTDT), and Diarisole Dithiophene Dithiol (DADTDT), with a peak-valley ratio (PVR) range from 1.00 to 1.21. Our findings have been interpreted in terms of transmission spectra and molecular projected self-consistent Hamiltonian.

Original language	English
Pages (from-to)	64-74
Number of pages	11
Journal	Computational and Theoretical Chemistry
Volume	1099
DOIs	https://doi.org/10.1016/j.comptc.2016.11.012
Publication status	Published - Jan 1 2017

All Science Journal Classification (ASJC) codes

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.comptc.2016.11.012

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title = "Electrical conductivity of dithiophene-based diblock molecular junctions",

abstract = "Electron transport through a diblock molecule containing dithiophene moiety (Diheterocyclopentadiene Dithiophene Dithiol, DXDTDT) has been studied using non-equilibrium Green's function approach combined with density functional theory. I-V characteristics of five molecular junctions were calculated. The results obtained show a modest current rectification of RR = 1.7–3.4 with the highest rectification ratio (RR = 3.4) was recorded for DBDTDT at 0.3 V. A little negative differential resistance (NDR) behavior was reported for Diborole Dithiophene Dithiol (DBDTDT), Disilole Dithiophene Dithiol (DSiDTDT), and Diarisole Dithiophene Dithiol (DADTDT), with a peak-valley ratio (PVR) range from 1.00 to 1.21. Our findings have been interpreted in terms of transmission spectra and molecular projected self-consistent Hamiltonian.",

author = "El-Nahas, {Ahmed M.} and Ahmed Gamea and El-Hendawy, {Morad M.} and Kazunari Yoshizawa",

year = "2017",

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doi = "10.1016/j.comptc.2016.11.012",

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journal = "Computational and Theoretical Chemistry",

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T1 - Electrical conductivity of dithiophene-based diblock molecular junctions

AU - El-Nahas, Ahmed M.

AU - Gamea, Ahmed

AU - El-Hendawy, Morad M.

AU - Yoshizawa, Kazunari

PY - 2017/1/1

Y1 - 2017/1/1

N2 - Electron transport through a diblock molecule containing dithiophene moiety (Diheterocyclopentadiene Dithiophene Dithiol, DXDTDT) has been studied using non-equilibrium Green's function approach combined with density functional theory. I-V characteristics of five molecular junctions were calculated. The results obtained show a modest current rectification of RR = 1.7–3.4 with the highest rectification ratio (RR = 3.4) was recorded for DBDTDT at 0.3 V. A little negative differential resistance (NDR) behavior was reported for Diborole Dithiophene Dithiol (DBDTDT), Disilole Dithiophene Dithiol (DSiDTDT), and Diarisole Dithiophene Dithiol (DADTDT), with a peak-valley ratio (PVR) range from 1.00 to 1.21. Our findings have been interpreted in terms of transmission spectra and molecular projected self-consistent Hamiltonian.

AB - Electron transport through a diblock molecule containing dithiophene moiety (Diheterocyclopentadiene Dithiophene Dithiol, DXDTDT) has been studied using non-equilibrium Green's function approach combined with density functional theory. I-V characteristics of five molecular junctions were calculated. The results obtained show a modest current rectification of RR = 1.7–3.4 with the highest rectification ratio (RR = 3.4) was recorded for DBDTDT at 0.3 V. A little negative differential resistance (NDR) behavior was reported for Diborole Dithiophene Dithiol (DBDTDT), Disilole Dithiophene Dithiol (DSiDTDT), and Diarisole Dithiophene Dithiol (DADTDT), with a peak-valley ratio (PVR) range from 1.00 to 1.21. Our findings have been interpreted in terms of transmission spectra and molecular projected self-consistent Hamiltonian.

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JO - Computational and Theoretical Chemistry

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SN - 2210-271X

ER -

Electrical conductivity of dithiophene-based diblock molecular junctions

Abstract

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