Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1546233 | Physica E: Low-dimensional Systems and Nanostructures | 2010 | 6 Pages |
Abstract
By applying nonequilibrium Green’s function formalism combined first-principles density functional theory, we investigate the electronic transport properties of the butadienimine-based optical molecular switch with and without substituents. The influence of HOMO–LUMO gaps and the spatial distributions of molecular orbitals on the electronic transport through the molecular device are discussed in detail. Theoretical results show that the donor/acceptor substituent plays an important role in the electronic transport of molecular devices. The switching performance can be improved to some extent through suitable donor and acceptor substituents.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Cai-Juan Xia, De-Sheng Liu, Chang-Feng Fang, Peng Zhao,