AI Article Synopsis
- The study examines the electronic and magnetic properties of graphene/MoS heterostructures with intercalated transition metal (TM) atoms at varying concentrations, using first principles calculations.
- Results indicate that these systems are stable with high binding energies and exhibit ferromagnetism, with magnetic moments increasing as TM concentration rises.
- The study also finds that the band gap of graphene is affected by the TM concentration, initially opening up and then decreasing with increasing magnetic polarization, suggesting new ways to manipulate 2D material properties through TM intercalation.
Article Abstract
The electronic and magnetic properties of graphene/MoS heterostructures intercalated with 3 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/MoS 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 MoS 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/MoS 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.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9864100 | PMC |
| http://dx.doi.org/10.3390/molecules28020509 | DOI Listing |
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