Electronic Transport Properties of Phenalenyl Molecular Devices via Gated Modulation

Abstract

By applying nonequilibrium Green's functions (NEGF) in combination with the density functional theory (DFT), we investigate the electronic transport properties of gated phenalenyl molecular devices with two different contact geometries. The calculated results show that electronic transport properties of the two different devices can be modulated by external transverse gates. When the molecule contacts the Au electrodes through two second-nearest sites, the current-voltage (I-V) characteristic curves are symmetric and suppressed by the gate electrodes. However, a rectifying behavior will occur when the electrodes connect the molecule on both sides, one second-nearest site and one third-nearest site, respectively. Mechanisms for such phenomena are proposed and these findings suggest a new opportunity for developing molecular devices.

Phenalenyl Radical: Smallest Polycyclic Odd Alternant Hydrocarbon Present in the Graphene Sheet

“…This effect results in the Zn-PLY complex’s spin filtration property, resulting in such unprecedented magnetoresistance (MR) signal near 25% (Figure b). These properties of phenalenyl-based radical molecules discussed above indicate a tremendous potential toward molecular device designing which is one of the most attractive domains of research. − Recent DFT calculations indicated that PLY radicals are excellent candidates for the construction of tunable spin filters that can be controlled by voltage and organic field-effect transistors (OFETs) …”