Atomic Wires of Transition Metal Chalcogenides: A Family of 1D Materials for Flexible Electronics and Spintronics.

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 M₆X₆ stoichiometry (M = transition metal, X = chalcogen). After high-throughput first-principles calculations, 53 unprecedented and experimentally feasible M₆X₆ 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,

SUBMITTER: Shang C 

PROVIDER: S-EPMC8395661 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature