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 | |
| Publication status | Published - Jan 1 2017 |
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All Science Journal Classification (ASJC) codes
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
Electrical conductivity of dithiophene-based diblock molecular junctions. / El-Nahas, Ahmed M.; Gamea, Ahmed; El-Hendawy, Morad M.; Yoshizawa, Kazunari.
In: Computational and Theoretical Chemistry, Vol. 1099, 01.01.2017, p. 64-74.Research output: Contribution to journal › Article
}
TY - JOUR
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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U2 - 10.1016/j.comptc.2016.11.012
DO - 10.1016/j.comptc.2016.11.012
M3 - Article
VL - 1099
SP - 64
EP - 74
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -