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.
Highlights
Since the use of individual molecules as functional electronic devices was suggested in 1974 [1], the advances of nanotechnology have led to the fabrication of various molecular devices based on mono-layer arrays of molecules [2] [3] [4] [5]
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
Summary
Since the use of individual molecules as functional electronic devices was suggested in 1974 [1], the advances of nanotechnology have led to the fabrication of various molecular devices based on mono-layer arrays of molecules [2] [3] [4] [5]. Song et al investigated the electronic transport properties of Au-BDT-Au and Au-ODT-Au junctions respectively, and the results indicated that the I-V characteristics are significantly dependent on the external gate voltages [16] Xu and his coworkers found perylene tetracarboxylic diimide (PTCDI), a redox molecule, could be reversibly controlled with a gate electrode over nearly 3 orders of magnitude at room temperature [18]. Phenalenyl, a stable organic radical with high symmetry, and its derivatives have attracted much attention for the intriguing properties such as the electrical, optical, and magnetic properties [27] [28] [29] Fan and his co-workers have investigated the phenalenyl molecular device with different contact geometries, and the I-V curves showed the negative differential resistance and rectifying behaviors [30]. We successfully demonstrate the controllability of the material junction’s conductivity by the transverse gates, and the tunneling behaviors induced by the gate, source and drain voltages are investigated systemically
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