Shang Chanjuan, Fu Li, Zhou Si, Zhao Jijun
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China.
JACS Au. 2020 Dec 15;1(2):147-155. doi: 10.1021/jacsau.0c00049. eCollection 2021 Feb 22.
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 MX stoichiometry (M = transition metal, X = chalcogen). After high-throughput first-principles calculations, 53 unprecedented and experimentally feasible MX 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 MX wires are robust ferromagnets with Curie temperatures up to 700 K, which can be further elevated under axial strains. Moreover, these MX 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.
作为二维（2D）层状材料的类似物，人们一直在寻找一维（1D）范德华线状材料作为用于集成和器件应用的一维乐高积木。受最近合成的钼硫属化物原子线的启发，我们在此探索了化学计量比为MX（M = 过渡金属，X = 硫属元素）的3d、4d和5d过渡金属硫属化物的66种原子线的结构和稳定性。经过高通量第一性原理计算，已确定了53种前所未有的且在实验上可行的MX线。在这些一维材料中发现了多种功能，包括具有高杨氏模量和大断裂应变的半导体、金属和铁磁体。值得注意的是，六种MX线是具有高达700 K居里温度的强铁磁体，在轴向应变下居里温度还可进一步提高。此外，这些MX原子线具有高稳定性以及抗氧化、抗潮湿和抗聚集性；这两个优点对于器件应用都是可取的。这一具有明确结构和丰富特性的一维材料大家族允许对柔性电子学和自旋电子学进行原子级精确集成。
