Model of single-electron transistor based on prismanes

In this work, within the framework of density functional theory, the transport properties of a single-electron transistor (SET) based on C12H12, C12F12, C18H12, C18F12 prismanes are model investigated. The optimization of prismane molecules is performed using the exchange–correlation functional of the generalized gradient approximation (GGA), which allows the more accurate description of such structures. The electrostatic difference potential, molecular energy spectrum, and total energy SET are calculated on the basis of prismanes. It is shown that the Coulomb diamond area of prismane SETs on the stability diagram depends on the prismane structure length and also on the type of atoms passivating them. The values of gate voltage for opening prismane transistors with a minimum source-drain VSD voltage are determined. It is found that in transistors based on x-C12F12, y-C12F12 and z-C12F12 in the absence of gate voltage, current transport is blocked in the range of Source-Drain bias voltages ± 3.73 V, ±4.28 V and ± 4.33 V respectively, and in transistors based on x-C12H12, y-C12H12 and z-C12H12 in the absence of gate voltage, the Coulomb blockade acts within a small range of source-drain bias ± 0.25 V, ±0.35 V and ± 0.25 V respectively. The conditions for switching transistors from the Coulomb blockade mode to the single-electron tunnelling mode are determined. The obtained results may be useful for the calculation of new types of SETs.