We use density functional theory and the Green function formalism with charge energy effect included in the self-consistent calculation of the I-V characteristics of a single benzene ring with an appendage of cf 3, and identify some interesting properties of the I-V characteristics at low bias. The molecule picks up a fractional charge at zero bias, then the additional fractional charge produces a barrier on the junction of the molecule and contacts to perturb current flow on the molecule. This phenomenon may be useful for the design of future molecular devices.
ASJC Scopus subject areas
- Physics and Astronomy(all)