Magnetic MoS2 pizzas and sandwiches with Mnn (n = 1-4) cluster toppings and fillings: A first-principles investigation

Scientific Reports
Meng ZhangWei Cao

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.

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Citations

Mar 3, 2017·Advanced Science·Tianyi WangYan Yu
Dec 9, 2017·Physical Chemistry Chemical Physics : PCCP·Qinglong FangFei Ma
Feb 8, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Kai ZhangXiaojun Wu
Apr 25, 2018·Small·Xinying ShiWei Cao
Nov 11, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Viet Q BuiYongho Kim
May 4, 2017·Chemical Communications : Chem Comm·J VähäkangasW Cao

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