Tunable Metallic Behavior in Ta₂Pd₃Se₈ Nanowires

Quasi-one-dimensional (quasi-1D) semiconductor materials from the M2N3X8 family (M = Ta, Nb; N = Ni, Pd, Pt; X = S, Se) emerge as candidates for advanced nanoelectronic applications. Unlike the well-studied metallic phases in 2D transition metal dichalcogenides (TMDs), such phases have not yet been observed in quasi-1D systems. Here, we predict the structure, properties, and stability of new metallic Ta2Pd3Se8 (TPS) polymorphs using first-principles calculations. We found two previously undetected metallic phases, 1T′ and 1T″, which are distinct from the semiconducting 1R structure. Phase transition analysis shows that partial transformation of TPS nanowires can induce metallic properties, offering an efficient way to tune conductivity. The present results place TPS nanowires as high-potential materials for memristors and neuromorphic computing that extend the frontier of quasi-1D materials in nanoelectronics.