First principle study of single electron transistor based on metal-organic complex of dibenzothiophene

First-principle calculations in the Coulomb blockade regime for single electron transistors (SETs) based on metal (chromium (Cr), and tungsten (W))-organic complex of dibenzothiophene have been studied. Modelling of SETs has been carried using the ab-initio perspective of density functional theory (DFT) and non-equilibrium Green's function (NEGF). Charge stability and conductance dependence on the source-drain bias and gate voltage have been analysed for thiol-ended thiophene, thiol-ended dibenzothiophene, Cr-complex and W-complex of thiolended dibenzothiophene. Discussion on charging energies and addition energies for the isolated and SET environment has been done. The analysis based on Charge stability diagram (CSD) and variation of total energies against gate voltage shows remarkably improved conductance for W-complex of thiol-ended dibenzothiophene island in the SET environment resulting in a fast switching metal-organic SET.