Transition-Metal Chalcogenide Nanowires: A First-Principles Study of Stability, Electronic Structure, and Mechanical Response

Abstract

Subnanometer transition-metal chalcogenide nanowires provide a one-dimensional platform in which electronic functionality and mechanical response can be tuned through chemical composition. Here, density functional theory calculations are combined with machine-learning force-field (MLFF) molecular dynamics to investigate MoS, MoSe, MoTe, WS, WSe, and WTe nanowires. The optimized structures are dynamically stable within the harmonic approximation, and their electronic character evolves systematically across the chalcogen series: MoS, MoSe, WS, and WSe are metallic, whereas MoTe and WTe are semiconducting, with HSE06 band gaps of 0.52 and 0.20 eV, respectively. The effective axial stiffness decreases from sulfides to selenides and tellurides, consistent with the increase in metal--chalcogen bond length; using a circular effective cross section, the corresponding Young moduli range from 392 to 718 GPa. All six nanowires have negative formation energies relative to the selected elemental reference phases. MLFF trajectories extending to 2.5 ns at 300 K preserve the one-dimensional morphology and local atomic order, providing evidence of finite-temperature dynamical stability on the simulated time scale. The corresponding MLFF molecular-dynamics energy traces are shown in. We further examine the response of the nanowires to axial strain and curvature, including strain-induced band-gap modulation in the tellurides. These results establish composition and mechanical deformation as complementary routes for tuning the electronic and mechanical properties of ultrathin transition-metal chalcogenide nanowires and support their further investigation as components of flexible nanoelectronic systems.