Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study
In this work, we systematically studied the structure, and electronic and magnetic properties of van der Waals (vdWs) interface Graphene/MoS2 heterostructure (HS-G/MoS2) and C sites vacancy defects in HS-G/MoS2 materials using first-principles calculations. By the structural analysis, we found that...
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Wiley
2020-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2020/8850701 |
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| author | Hari Krishna Neupane Narayan Prasad Adhikari |
| author_facet | Hari Krishna Neupane Narayan Prasad Adhikari |
| author_sort | Hari Krishna Neupane |
| collection | DOAJ |
| description | In this work, we systematically studied the structure, and electronic and magnetic properties of van der Waals (vdWs) interface Graphene/MoS2 heterostructure (HS-G/MoS2) and C sites vacancy defects in HS-G/MoS2 materials using first-principles calculations. By the structural analysis, we found that nondefects geometry is more compact than defects geometries. To investigate the electronic and magnetic properties of HS-G/MoS2 and C sites vacancy defects in HS-G/MoS2 materials, we have studied band structure, density of states (DOS), and partial density of states (PDOS). By analyzing the results, we found that HS-G/MoS2 is metallic in nature but C sites vacancy defects in HS-G/MoS2 materials have a certain energy bandgap. Also, from the band structure calculations, we found that Fermi energy level shifted towards the conduction band in vacancy defects geometries which reveals that the defected heterostructure is n-type Schottky contacts. From DOS and PDOS analysis, we obtained that the nonmagnetic HS-G/MoS2 material changes to magnetic materials due to the presence of C sites vacancy defects. Right 1C atom vacancy defects (R-1C), left 1C atom vacancy defects (L-1C), centre 1C atom vacancy defects (C-1C), and 2C (1C right and 1C centre) atom vacancy defects in HS-G/MoS2 materials have magnetic moments of −0.75 µB/cell, −0.75 µB/cell, −0.12 µB/cell, and +0.39 µB/cell, respectively. Electrons from 2s and 2p orbitals of C atoms have main contributions for the magnetism in all these materials. |
| format | Article |
| id | doaj-art-a6da1b3339bf4ae882a79aebc632b531 |
| institution | OA Journals |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-a6da1b3339bf4ae882a79aebc632b5312025-08-20T02:20:10ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242020-01-01202010.1155/2020/88507018850701Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles StudyHari Krishna Neupane0Narayan Prasad Adhikari1Amrit Campus, Institute of Science and Technology Tribhuvan University, Kathmandu, NepalCentral Department of Physics, Institute of Science and Technology Tribhuvan University, Kathmandu, NepalIn this work, we systematically studied the structure, and electronic and magnetic properties of van der Waals (vdWs) interface Graphene/MoS2 heterostructure (HS-G/MoS2) and C sites vacancy defects in HS-G/MoS2 materials using first-principles calculations. By the structural analysis, we found that nondefects geometry is more compact than defects geometries. To investigate the electronic and magnetic properties of HS-G/MoS2 and C sites vacancy defects in HS-G/MoS2 materials, we have studied band structure, density of states (DOS), and partial density of states (PDOS). By analyzing the results, we found that HS-G/MoS2 is metallic in nature but C sites vacancy defects in HS-G/MoS2 materials have a certain energy bandgap. Also, from the band structure calculations, we found that Fermi energy level shifted towards the conduction band in vacancy defects geometries which reveals that the defected heterostructure is n-type Schottky contacts. From DOS and PDOS analysis, we obtained that the nonmagnetic HS-G/MoS2 material changes to magnetic materials due to the presence of C sites vacancy defects. Right 1C atom vacancy defects (R-1C), left 1C atom vacancy defects (L-1C), centre 1C atom vacancy defects (C-1C), and 2C (1C right and 1C centre) atom vacancy defects in HS-G/MoS2 materials have magnetic moments of −0.75 µB/cell, −0.75 µB/cell, −0.12 µB/cell, and +0.39 µB/cell, respectively. Electrons from 2s and 2p orbitals of C atoms have main contributions for the magnetism in all these materials.http://dx.doi.org/10.1155/2020/8850701 |
| spellingShingle | Hari Krishna Neupane Narayan Prasad Adhikari Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study Advances in Condensed Matter Physics |
| title | Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study |
| title_full | Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study |
| title_fullStr | Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study |
| title_full_unstemmed | Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study |
| title_short | Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study |
| title_sort | tuning structural electronic and magnetic properties of c sites vacancy defects in graphene mos2 van der waals heterostructure materials a first principles study |
| url | http://dx.doi.org/10.1155/2020/8850701 |
| work_keys_str_mv | AT harikrishnaneupane tuningstructuralelectronicandmagneticpropertiesofcsitesvacancydefectsingraphenemos2vanderwaalsheterostructurematerialsafirstprinciplesstudy AT narayanprasadadhikari tuningstructuralelectronicandmagneticpropertiesofcsitesvacancydefectsingraphenemos2vanderwaalsheterostructurematerialsafirstprinciplesstudy |