First-principles modelling of molecular single-electron transistors

TL;DR

This paper introduces a first-principles computational approach combining density-functional theory and continuum modeling to accurately predict the charging energy and charge stability diagrams of molecular single-electron transistors.

Contribution

It develops a novel first-principles method for modeling molecular single-electron transistors in the Coulomb blockade regime, integrating DFT and continuum environment models.

Findings

Successfully calculated charge stability diagrams for benzene and C60 transistors.

Demonstrated the method's ability to capture Coulomb blockade effects.

Provided insights into molecule-environment interactions in 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.