DFT Analysis of Vanadium Tris(Dithiolene)-Based Double-Gated Single-Electron Transistor

Abstract

A double-gated single-electron transistor (SET) based on metal–organic complex vanadium tris(dithiolene) has been modelled and investigated for the operation and electrostatics analysis. Density functional theory and non-equilibrium Green’s function method have been opted for first-principle calculations. For the enhancement of the electrostatic control in the SET operation, an addition of a second gate to the basic configuration of SET has been implemented. The results of the energy calculations have shown the expected enhanced electrostatic control in the SET operation with the incorporation of the second gate. The total energies are used to calculate ionisation energy, affinity energy and addition energies, and have shown reduced values for the double-gated SET. Total energies are also used to plot charge stability diagrams and energy surface plots for different gate voltages, which depict the improved conduction process. Because of its sensitivity towards the molecule’s individual charge states, the resultant double-gated SET can be used as a charge sensor.