Breakdown voltage and linear temperature drift in a single-molecule junction

TL;DR

This study uses first-principles calculations to analyze the electrical and thermal stability of a benzenedithiol single-molecule junction, revealing its potential for molecular sensors and stable circuits.

Contribution

It provides a detailed theoretical investigation of breakdown voltage and temperature drift in a benzenedithiol junction, aligning with experimental data and suggesting applications in molecular sensing.

Findings

Breakdown voltage is approximately 0.7 V, close to experimental results.

A linear temperature dependence of conductance was observed.

Benzenedithiol junctions show promise for molecular sensors.

Abstract

Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes are investigated. The breakdown voltage for the model of benzenedithiol plus gold electrodes is 0.7 V, which is close to the experimental value. A linear response between the conductance and temperature (known as linear temperature drift) is found in the molecular device, which indicates that it could be used to maintain the stability of molecular circuits. Meanwhile, input and output with the same accuracies would be useful for designing multi-level circuits, which would be used to improve the resolution ratio in analog-to-digital converters. The present findings indicate that benzenedithiol-based single-molecule junctions would be promising functional units for molecular sensors.