Electrode Geometry-Controlled Quantum Transport in Au–Pentane–Au Molecular Junctions: A DFT–NEGF and Machine Learning Study
Abstract
Abstract Molecular electronics offers a route toward continued device miniaturization, but reliable control of charge transport at the molecular scale requires a detailed understanding of the metal–molecule interface. In particular, the role of electrode geometry in determining transport behaviour remains less systematically explored than molecular structure and contact chemistry. Here, we investigate the influence of atomic-scale electrode geometry on the structural, electronic, quantum-transport, thermoelectric, and noise properties of Au–pentane–Au molecular junctions using a combined density functional theory–non-equilibrium Green's function (DFT–NEGF) and machine learning framework. Six representative electrode configurations—Flat Au(111), Pyramidal, Single Apex, Multi-Atom Tip, Nanowire, and Rough Surface—were structurally optimized and systematically compared while maintaining the same pentane molecular backbone and Au–S contact chemistry. The calculations reveal pronounced geometry-dependent variations in Au–S bonding, coordination number, contact area, molecular tilt, charge transfer, electronic-state alignment, and molecule–electrode coupling. These structural and electronic changes directly control quantum transport, with the calculated conductance decreasing from 0.92 G₀ for Flat Au(111) to 0.56 G₀ for the Single Apex configuration. Transmission, current–voltage characteristics, charge redistribution, and interface dipole analysis consistently demonstrate that…
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