TITLE:
Electronic Transport Properties of Phenalenyl Molecular Devices via Gated Modulation
AUTHORS:
Xiaohui Jiang, Wen Liu, Jianhua Zhao
KEYWORDS:
Electronic Transport, Transverse Gate, Nonequilibrium Green’s Function, Phenalenyl Molecular
JOURNAL NAME:
Journal of Applied Mathematics and Physics,
Vol.9 No.3,
March
31,
2021
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.