Theory of local heating in nanoscale conductors

TL;DR

This paper presents first-principles calculations of local heating in nanoscale junctions, revealing how heat dissipation varies between a single molecule and a gold point contact, and identifying bias thresholds for vibrational excitation.

Contribution

The study provides a microscopic understanding of heat generation in atomic-scale conductors, including bias thresholds and the effects of thermal dissipation, supported by first-principles calculations.

Findings

Single molecule heats less than gold point contact due to larger heat dissipation.

Threshold bias for vibrational excitation is about 6 mV for the molecule and 11 mV for the contact.

Heating increases with bias above the threshold but is suppressed by thermal dissipation.

Abstract

We report first-principles calculations of local heating in nanoscale junctions formed by a single molecule and a gold point contact. Due to a larger heat dissipation, the single molecule heats up less than the gold point contact. We also find, at zero temperature, a threshold bias $V_{onset}$ of about 6 mV and 11 mV for the molecule and the point contact, respectively, is required to excite the smallest vibrational mode and generate heat. The latter estimate is in very good agreement with recent experimental results on the same system. At a given external bias $V$ below $V_{onset}$, heating becomes noticeable when the background temperature is on the order of $\sim e(V_{onset}-V)/k_{B}$. Above $V_{onset}$, local heating increases dramatically with increasing bias but is also considerably suppressed by thermal dissipation into the electrodes. The results provide a microscopic picture of current-induced heat generation in atomic-scale structures.