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
The electronic and magnetic properties of graphene/MoS<sub>2</sub> heterostructures intercalated with 3<i>d</i> transition metal (TM) atoms at different concentrations have been systematically investigated by first principles calculations. The results showed that all the stud...
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| Format: | Article |
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MDPI AG
2023-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/2/509 |
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| author | Feng Wu Zijin Wang Jiaqi He Zhenzhe Li Lijuan Meng Xiuyun Zhang |
| author_facet | Feng Wu Zijin Wang Jiaqi He Zhenzhe Li Lijuan Meng Xiuyun Zhang |
| author_sort | Feng Wu |
| collection | DOAJ |
| description | The electronic and magnetic properties of graphene/MoS<sub>2</sub> heterostructures intercalated with 3<i>d</i> 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<sub>2</sub> 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<sub>2</sub> 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<sub>2</sub> 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. |
| first_indexed | 2024-03-09T11:36:38Z |
| format | Article |
| id | doaj.art-056290a739c3407ab978c94401d91e75 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T11:36:38Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-056290a739c3407ab978c94401d91e752023-11-30T23:40:52ZengMDPI AGMolecules1420-30492023-01-0128250910.3390/molecules28020509Effect 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 StudyFeng Wu0Zijin Wang1Jiaqi He2Zhenzhe Li3Lijuan Meng4Xiuyun Zhang5Department of Physics, Yancheng Institute of Technology, Yancheng 224051, ChinaCollege of Physics Science and Technology & Microelectronics Industry Research Institute, Yangzhou University, Yangzhou 225002, ChinaCollege of Physics Science and Technology & Microelectronics Industry Research Institute, Yangzhou University, Yangzhou 225002, ChinaCollege of Physics Science and Technology & Microelectronics Industry Research Institute, Yangzhou University, Yangzhou 225002, ChinaDepartment of Physics, Yancheng Institute of Technology, Yancheng 224051, ChinaCollege of Physics Science and Technology & Microelectronics Industry Research Institute, Yangzhou University, Yangzhou 225002, ChinaThe electronic and magnetic properties of graphene/MoS<sub>2</sub> heterostructures intercalated with 3<i>d</i> 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<sub>2</sub> 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<sub>2</sub> 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<sub>2</sub> 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.https://www.mdpi.com/1420-3049/28/2/509graphene/MoS<sub>2</sub> heterostructuretransition metalintercalation concentrationelectronic structure |
| spellingShingle | Feng Wu Zijin Wang Jiaqi He Zhenzhe Li Lijuan Meng Xiuyun Zhang 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 Molecules graphene/MoS<sub>2</sub> heterostructure transition metal intercalation concentration electronic structure |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | graphene/MoS<sub>2</sub> heterostructure transition metal intercalation concentration electronic structure |
| url | https://www.mdpi.com/1420-3049/28/2/509 |
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