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.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry