AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-23
Transition-Metal Chalcogenide Nanowires: A First-Principles Study of Stability, Electronic Structure, and Mechanical Response
Subnanometer transition-metal chalcogenide nanowires allow electronic and mechanical properties to be tuned through composition. Density functional theory combined with machine-learning force-field molecular dynamics was used to study six nanowires, which were found to be dynamically stable. The sulfides and selenides are metallic, the tellurides are semiconducting with HSE06 band gaps of 0.52 and 0.20 eV, and Young's moduli range from 392 to 718 GPa. Simulations of 2.5 ns at 300 K preserved the one-dimensional morphology and local atomic order.