Multi-Scale Computational Framework for Charge Transport and Thermoelectric Properties in Self-Assembled Monolayer Molecular Junctions

Project Overview

Molecular electronics leverages quantum-mechanical properties of individual molecules to build functional electronic devices. Self-assembled monolayers (SAMs) serve as reproducible platforms for scalable molecular junctions, but reliable computational methods linking molecular structure to device properties are lacking. This project addresses this critical challenge by developing a comprehensive multi-scale computational framework to predict charge transport and thermoelectric effects in SAM-based molecular junctions, including gate-modulated molecular transistors. The Seebeck effect is a particular focus, given its potential for efficient nanoscale waste heat recovery surpassing bulk semiconductors.

What You Will Do

You will collaborate with international experts to create computational models that bridge molecular-scale information to device-level behavior. The project builds on prior work with Prof. Yuan Li's group at Tsinghua University, which fabricates advanced SAM junctions with eutectic gallium–indium electrodes, and new collaboration with Prof. Nadim Darwish at Curtin University. You will apply theoretical and computational chemistry approaches to simulate charge transport and thermoelectric phenomena, validate models, and analyze molecular transistor effects.

Expected Outcomes

The research will deliver a predictive computational framework for molecular junction electronics enabling rational design optimization. It will deepen understanding of thermoelectric effects at the molecular scale and produce validated models to expedite translation from lab prototypes to practical devices. The insights gained will guide experimental fabrication and performance tuning of SAM molecular junctions.

Why This Matters

Advancing molecular electronics holds promise for miniaturized, efficient electronic components and novel energy harvesting technologies. Developing reliable computational methods to predict device-level properties can overcome a major bottleneck limiting the field’s progress. Molecular thermoelectrics may enable ultra-efficient waste heat recovery at the nanoscale, significantly impacting green energy and electronics innovation.