A molecular single-electron transistor (SET) with (10-Boranylanthracene-9-yl)borane molecule as an island has been analyzed in an effort to model a better acene series SET. The (10-Boranylanthracene-9-yl) borane molecule was obtained through the substitution of dangling hydrogens of middle honeycomb by boron in anthracene. A first principle analysis has been performed to analyze the impact of boron substitution in anthracene and on the SET performance using density functional theory (DFT)-based ab initio tools Atomistix Toolkit-Virtual Nanolab and Gaussian03. To analyze the impact of boron substitution, different structural and electronic properties, such as electron density difference, natural bond orbital analysis, electron localization function, molecular energy spectrum, total energy, bond lengths, and bond angles, have been calculated, and to analyze the device performance, charging energies have been calculated and plotted total energies, charge stability diagram as a function of bias potentials. The analysis confirms that the proposed doped anthracene-based SET has high switching speed and power efficiency in comparison with the other organic molecular SETs reported of the kind.
