First-principles modelling of molecular single-electron transistors

Abstract

We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the environment is described by a continuum model, and the interaction between the molecule and the environment are included through the Poisson equation. The model is used to calculate the charge stability diagrams of a benzene and C${}_{60}$ molecular single-electron transistor.

References in corpus (3)

• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Extended Huckel theory for bandstructure, chemistry and transport. I. Carbon Nanotubes
• Extended Huckel theory for bandstructure, chemistry, and transport. II. Silicon

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• Size Dependence of Current-Voltage Properties in Coulomb Blockade Networks
• Molecular Switching Operation in Gate Constricted Interface of MoS${}_2$ and hBN Heterostructure