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.

基于金属-有机复合钒三（二硫代戊二烯）的双栅极单电子晶体管（SET）已被建模和研究用于操作和静电分析。第一原理计算选择了密度泛函理论和非平衡格林函数方法。为了增强SET操作中的静电控制，已经实现了在SET的基本配置中增加第二个门。能量计算的结果表明，通过合并第二个栅极，可以在SET操作中实现预期的增强静电控制。总能量用于计算电离能，亲和能和加能，并显示出双门SET的减小值。总能量还用于绘制不同栅极电压的电荷稳定性图和能量表面图，这些图描述了改进的传导过程。由于其对分子的单个电荷状态的敏感性，所得的双门SET可以用作电荷传感器。