Abstract
As analogues of two-dimensional (2D) layered materials, searching for one-dimensional (1D) van der Waals wired materials as 1D Lego blocks for integration and device applications has been pursued. Motivated by the recently synthesized atomic wires of molybdenum chalcogenide, here we explored the structures and stability of 66 atomic wires of 3d, 4d, and 5d transition metal chalcogenides in the M(6)X(6) stoichiometry (M = transition metal, X = chalcogen). After high-throughput first-principles calculations, 53 unprecedented and experimentally feasible M(6)X(6) wires have been identified. Diverse functionalities are found in these 1D materials, including semiconductors, metals, and ferromagnets with high Young's modulus and large fracture strain. Notably, six kinds of M(6)X(6) wires are robust ferromagnets with Curie temperatures up to 700 K, which can be further elevated under axial strains. Moreover, these M(6)X(6) atomic wires possess high stability and resistance to oxidation, humidity, and aggregation; both merits are desirable for device applications. This large family of 1D materials with definite structures and rich properties allows atomically precise integration for flexible electronics and spintronics.