title: Magnetic MoS2 pizzas and sandwiches with Mnn (n = 1-4) cluster toppings and fillings: A first-principles investigation.
abstract: The inorganic layered crystal (ILC) MoS2 in low dimensions is considered as one of the most promising and efficient semiconductors. To enable the magnetism and keep intrinsic crystal structures, we carried out a first-principles study of the magnetic and semiconductive monolayer MoS2 adsorbed with the Mnn (n = 1-4) clusters, and bilayer MoS2 intercalated with the same clusters. Geometric optimizations of the Mnn@MoS2 systems show the complexes prefer to have Mnn@MoS2(M) pizza and Mnn@MoS2(B) sandwich forms in the mono- and bi-layered cases, respectively. Introductions of the clusters will enhance complex stabilities, while bonds and charge transfers are found between external Mn clusters and the S atoms in the hosts. The pizzas have medium magnetic moments of 3, 6, 9, 4 μB and sandwiches of 3, 2, 3, 2 μB following the manganese numbers. The pizzas and sandwiches are semiconductors, but with narrower bandgaps compared to their corresponding pristine hosts. Direct bandgaps were found in the Mnn@MoS2(M) (n = 1,4) pizzas, and excitingly in the Mn1@MoS2(B) sandwich. Combining functional clusters to the layered hosts, the present work shows a novel material manipulation strategy to boost semiconductive ILCs applications in magnetics.
authors.affiliation: Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Meng
authors.initials: M
authors.lastname: Zhang
authors.affiliation: School of Mechanical and Automotive Engineering, Anhui Polytechnic University, Wuhu 241000, China.
authors.forename: Zhongjia
authors.initials: Z
authors.lastname: Huang
authors.affiliation: Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Xiao
authors.initials: X
authors.lastname: Wang
authors.affiliation: Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Hongyu
authors.initials: H
authors.lastname: Zhang
authors.affiliation: College of Chemistry, Key Lab of Environment Friendly Chemistry and Application in Ministry of Education, Xiangtan University, Xiangtan, 411105, China.
authors.forename: Taohai
authors.initials: T
authors.lastname: Li
authors.affiliation: Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Zhaolong
authors.initials: Z
authors.lastname: Wu
authors.affiliation: Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Youhua
authors.initials: Y
authors.lastname: Luo
authors.affiliation: Research Centre for Molecular Materials, University of Oulu, P.O. Box 3000, FIN-90014, Finland.
authors.forename: Wei
authors.initials: W
authors.lastname: Cao