Premium
Cross polarization effect of donor–acceptor group on a potential single‐molecule transistor
Author(s) -
Zhang YuMo.,
Wang Xiaojun,
Zhang Weiran,
Li Wen,
Yang Bing,
Li Minjie,
Zhang Sean XiaoAn
Publication year - 2014
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3345
Subject(s) - chemistry , molecule , polarizability , acceptor , phenylene , polarization (electrochemistry) , molecular orbital , density functional theory , crystallography , conductance , conjugated system , homo/lumo , computational chemistry , molecular physics , stereochemistry , condensed matter physics , physics , organic chemistry , polymer
Theoretical investigation of the polarization effect on a potential single‐molecule transistor has been studied with density functional theory. 4,4′‐(2‐Amino‐5‐nitro‐1,4‐phenylene)bis(ethyne‐2,1‐diyl) dibenzenethiol (AN‐OPE), containing a donor and an acceptor (D–A) crossed to its oligo(p‐phenylene‐ethynylene) (OPE) backbone, was used as a prototype for this study. Simulation results indicate that AN‐OPE has a higher on/off ratio on conductance than OPE because of the larger polarization along the D–A direction. This high on/off ratio was proved by the 20 times variation in molecular charge, 15 times variation in bond lengths, 49 times variation in polarizability, 9 times variation in the rotation angles, and 13 times variation in the highest occupied molecular orbital–lowest unoccupied molecular orbital gaps under the same gate using B3LYP/6‐31G (d, p). And results imply that conjugated molecules with a cross D–A structure could be a good direction for constructing a better single‐molecule field‐effect transistor. Copyright © 2014 John Wiley & Sons, Ltd.