Dataset Information

Effect of 3d Transition Metal Atom Intercalation Concentration on the Electronic and Magnetic Properties of Graphene/MoS₂ Heterostructure: A First-Principles Study.

ABSTRACT: The electronic and magnetic properties of graphene/MoS₂ heterostructures intercalated with 3d transition metal (TM) atoms at different concentrations have been systematically investigated by first principles calculations. The results showed that all the studied systems are thermodynamically stable with large binding energies of about 3.72 eV-6.86 eV. Interestingly, all the TM-intercalated graphene/MoS₂ heterostructures are ferromagnetic and their total magnetic moments increase with TM concentration. Furthermore, TM concentration-dependent spin polarization is obtained for the graphene layer and MoS₂ layer due to the charge transfer between TM atoms and the layers. A significant band gap is opened for graphene in these TM-intercalated graphene/MoS₂ heterostructures (around 0.094 eV-0.37 eV). With the TM concentration increasing, the band gap of graphene is reduced due to the enhanced spin polarization of graphene. Our study suggests a research direction for the manipulation of the properties of 2D materials through control of the intercalation concentration of TM atoms.

SUBMITTER: Wu F

PROVIDER: S-EPMC9864100 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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Publications

Effect of 3d Transition Metal Atom Intercalation Concentration on the Electronic and Magnetic Properties of Graphene/MoS2 Heterostructure: A First-Principles Study.

Wu Feng F Wang Zijin Z He Jiaqi J Li Zhenzhe Z Meng Lijuan L Zhang Xiuyun X

Molecules (Basel, Switzerland) 20230104 2

The electronic and magnetic properties of graphene/MoS2 heterostructures intercalated with 3d transition metal (TM) atoms at different concentrations have been systematically investigated by first principles calculations. The results showed that all the studied systems are thermodynamically stable with large binding energies of about 3.72 eV-6.86 eV. Interestingly, all the TM-intercalated graphene/MoS2 heterostructures are ferromagnetic and their total magnetic momen ...[more]

PMID: 36677569

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Project description:Na-ion batteries (NIBs) are emerging as promising energy storage devices for large-scale applications. Great research efforts are devoted to design new effective NIB electrode materials, especially for the anode side. A hybrid 2D heterojunction with graphene and MoS2 has been recently proposed for this purpose: while MoS2 has shown good reversible capacity as a NIB anode, graphene is expected to improve conductivity and resistance to mechanical stress upon cycling. The most relevant processes for the anode are the intercalation and diffusion of the large Na ion, whose complex mechanisms are determined by the structural and electronic features of the MoS2/graphene interface. Understanding these processes and mechanisms is crucial for developing new nanoscale anodes for NIBs with high performances. To this end, here we report a state-of-the-art DFT study to address (a) the structural and electronic properties of heterointerfaces between the MoS2 monolayers and graphene, (b) the most convenient insertion sites for Na, and (c) the possible diffusion paths along the interface and the corresponding energy barrier heights. We considered two MoS2 polymorphs: 1T and 3R. Our results show that 1T-MoS2 interacts more strongly with graphene than 3R-MoS2. In both cases, the best Na host site is found at the MoS2 side of the interface, and the band structure reveals a proper n-type character of the graphene moiety, which is responsible for electronic conduction. Minimum-energy paths for Na diffusion show very low barrier heights for the 3R-MoS2/graphene interface (<0.25 eV) and much higher values for its 1T counterpart (∼0.7 eV). Analysis of structural features along the diffusion transition states allows us to identify the strong coordination of Na with the exposed S atoms as the main feature hindering an effective diffusion in the 1T case. These results provide new hints on the physicochemical details of Na intercalation and diffusion mechanisms at complex 2D heterointerfaces and will help further development of advanced electrode materials for efficient NIBs.

Dataset Information

Effect of 3d Transition Metal Atom Intercalation Concentration on the Electronic and Magnetic Properties of Graphene/MoS₂ Heterostructure: A First-Principles Study.

Publications

Effect of 3<i>d</i> Transition Metal Atom Intercalation Concentration on the Electronic and Magnetic Properties of Graphene/MoS<sub>2</sub> Heterostructure: A First-Principles Study.

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