title: Contrasting Structural Reconstructions, Electronic Properties, and Magnetic Orderings along Different Edges of Zigzag Transition Metal Dichalcogenide Nanoribbons.
abstract: Two-dimensional transition metal dichalcogenides represent an emerging class of layered materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily invoke further reduction of their dimensionality. Using first-principles approaches, here we investigate the structural, electronic, and magnetic properties along the two different edges of zigzag MX2(M = Mo, W; X = S, Se) nanoribbons. Along the M edges, we reveal a previously unrecognized but energetically strongly preferred (2 × 1) reconstruction pattern, which is universally operative for all the four systems (and possibly more), characterized by an elegant self-passivation mechanism through place exchanges of the outmost X and M edge atoms. In contrast, the X edges undergo a much milder (2 × 1) or (3 × 1) reconstruction for MoX2or WX2, respectively. These contrasting structural preferences of the edges can be exploited for controlled fabrication of properly tailored transition metal dichalcogenide nanoribbons under nonequilibrium growth conditions. We further use the zigzag MoX2nanoribbons to demonstrate that the Mo and X edges possess distinctly different electronic and magnetic properties, which are significant for catalytic and spintronic applications.
authors.affiliation: International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors.forename: Ping
authors.initials: P
authors.lastname: Cui
authors.affiliation: International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.|Department of Physics, Hanyang University , 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
authors.forename: Jin-Ho
authors.initials: JH
authors.lastname: Choi
authors.affiliation: International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.|Department of Physics and School of Engineering and Applied Sciences, Harvard University , Cambridge, Massachusetts 02138, United States.
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.affiliation: International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.|Beijing Computational Science Research Center, Beijing 100094, China.
authors.forename: Jiang
authors.initials: J
authors.lastname: Zeng
authors.affiliation: Department of Physics, The University of Texas at Austin , Austin, Texas 78712, United States.
authors.forename: Chih-Kang
authors.initials: CK
authors.lastname: Shih
authors.affiliation: International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors.forename: Zhenyu
authors.identifier: 0000-0003-2112-9834
authors.initials: Z
authors.lastname: Li
authors.affiliation: International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors.forename: Zhenyu
authors.identifier: 0000-0001-5844-3558
authors.initials: Z
authors.lastname: Zhang
mesh_terms: D018011:Chalcogens / Q000737:chemistry*; D004581:Electronics; D060328:Magnetic Phenomena; D008422:Materials Testing; D008982:Molybdenum / Q000737:chemistry*; D043942:Nanotubes / Q000737:chemistry*; D010316:Particle Size; D012643:Selenium / Q000737:chemistry; D012666:Semiconductors; D013329:Structure-Activity Relationship; D013455:Sulfur / Q000737:chemistry; D013499:Surface Properties; D014414:Tungsten / Q000737:chemistry*
chemical_list: D018011:Chalcogens; D013455:Sulfur; D008982:Molybdenum; D012643:Selenium; D014414:Tungsten
keywords: First-principles calculations; edge reconstruction; electronic and magnetic properties; nanoribbons; transition metal dichalcogenides