Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in GrapheneMoS2 van der Waals Heterostructure Materials: A First-Principles Study
Joint Authors
Neupane, Hari Krishna
Adhikari, Narayan Prasad
Source
Advances in Condensed Matter Physics
Issue
Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2020-11-29
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Neupane, Hari Krishna& Adhikari, Narayan Prasad. 2020. Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in GrapheneMoS2 van der Waals Heterostructure Materials: A First-Principles Study. Advances in Condensed Matter Physics،Vol. 2020, no. 2020, pp.1-11.
https://search.emarefa.net/detail/BIM-1126118
Modern Language Association (MLA)
Neupane, Hari Krishna& Adhikari, Narayan Prasad. Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in GrapheneMoS2 van der Waals Heterostructure Materials: A First-Principles Study. Advances in Condensed Matter Physics No. 2020 (2020), pp.1-11.
https://search.emarefa.net/detail/BIM-1126118
American Medical Association (AMA)
Neupane, Hari Krishna& Adhikari, Narayan Prasad. Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in GrapheneMoS2 van der Waals Heterostructure Materials: A First-Principles Study. Advances in Condensed Matter Physics. 2020. Vol. 2020, no. 2020, pp.1-11.
https://search.emarefa.net/detail/BIM-1126118
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1126118