Electrical conductivity of dithiophene-based diblock molecular junctions

• Published in: Computational and theoretical chemistry Vol. 1099; pp. 64 - 74
• Main Authors: El-Nahas, Ahmed M., Gamea, Ahmed, El-Hendawy, Morad M., Yoshizawa, Kazunari
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2017
• Subjects: Current rectification; Diblock; Dithiophene; Electron transport; Negative differential resistance; Dithiophene; Current rectification; Diblock; Electron transport; Negative differential resistance
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2016.11.012

[Display omitted] •Electron transport through a diblock molecule containing dithiophene moiety has been studied.•Non-equilibrium Green’s function combined with density functional theory was used for I-V curve calculations.•The results obtained show a modest current rectification of 1.7–3.4.•A little negative differential resistance behavior was reported for some molecular junctions. 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 0.3V. 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.