Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections
The structural and electronic properties of graphene on hexagonal boron nitride (hBN) as 2D van der Waals heterostructure were calculated using density functional theory method with van der Waals corrections. Four van der Waals corrections, along with conventional PBE-DFT, were utilized: the inter-a...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2021-01-01
|
| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ac187d |
| _version_ | 1797746802960629760 |
|---|---|
| author | John Radly M Sevilla Darwin B Putungan |
| author_facet | John Radly M Sevilla Darwin B Putungan |
| author_sort | John Radly M Sevilla |
| collection | DOAJ |
| description | The structural and electronic properties of graphene on hexagonal boron nitride (hBN) as 2D van der Waals heterostructure were calculated using density functional theory method with van der Waals corrections. Four van der Waals corrections, along with conventional PBE-DFT, were utilized: the inter-atomic potentials-based DFT-D2, DFT-D3, Tkatchenko-Sheffler (TS), and the ab-initio, non-local correlation terms-based vdW-DF2-B86R. Results show that the structural properties of the 2D heterostructure, especially the inter-monolayer spacing, are consistent with previous theoretical works. In terms of energetics, the conventional PBE-DFT functional resulted to no binding between graphene and hBN, while utilizing the TS correction resulted to graphene-hBN adhesion energy value that is consistent with previous theoretical and experimental works. Electronic structure wise, the conventional PBE-DFT essentially predicted a zero-gap graphene on hBN, while all calculations involving van der Waals corrections resulted to band gaps that are consistent with previous studies. However, with the exception of TS, all van der Waals corrections predicted a Dirac cone that is shifted upward in energy from the Fermi level, making graphene artificially p-doped. As such, TS is recommended as one of the most appropriate van der Waals corrections for graphene-hBN 2D heterostructure. This work demonstrated the variations in graphene-hBN electronic properties as a result of the different implementations of the van der Waals corrections, but could be as useful as the more expensive theoretical methods such as GW. |
| first_indexed | 2024-03-12T15:43:00Z |
| format | Article |
| id | doaj.art-4801dc6a0d3e4163a58241389d044e1c |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:43:00Z |
| publishDate | 2021-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-4801dc6a0d3e4163a58241389d044e1c2023-08-09T15:53:26ZengIOP PublishingMaterials Research Express2053-15912021-01-018808560110.1088/2053-1591/ac187dGraphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals correctionsJohn Radly M Sevilla0Darwin B Putungan1https://orcid.org/0000-0003-4121-0090Physics Division, Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños , College, Los Baños, Laguna, PhilippinesPhysics Division, Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños , College, Los Baños, Laguna, PhilippinesThe structural and electronic properties of graphene on hexagonal boron nitride (hBN) as 2D van der Waals heterostructure were calculated using density functional theory method with van der Waals corrections. Four van der Waals corrections, along with conventional PBE-DFT, were utilized: the inter-atomic potentials-based DFT-D2, DFT-D3, Tkatchenko-Sheffler (TS), and the ab-initio, non-local correlation terms-based vdW-DF2-B86R. Results show that the structural properties of the 2D heterostructure, especially the inter-monolayer spacing, are consistent with previous theoretical works. In terms of energetics, the conventional PBE-DFT functional resulted to no binding between graphene and hBN, while utilizing the TS correction resulted to graphene-hBN adhesion energy value that is consistent with previous theoretical and experimental works. Electronic structure wise, the conventional PBE-DFT essentially predicted a zero-gap graphene on hBN, while all calculations involving van der Waals corrections resulted to band gaps that are consistent with previous studies. However, with the exception of TS, all van der Waals corrections predicted a Dirac cone that is shifted upward in energy from the Fermi level, making graphene artificially p-doped. As such, TS is recommended as one of the most appropriate van der Waals corrections for graphene-hBN 2D heterostructure. This work demonstrated the variations in graphene-hBN electronic properties as a result of the different implementations of the van der Waals corrections, but could be as useful as the more expensive theoretical methods such as GW.https://doi.org/10.1088/2053-1591/ac187dGraphenehexagonal boron nitridevan der Waals heterostructuredispersion corrections |
| spellingShingle | John Radly M Sevilla Darwin B Putungan Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections Materials Research Express Graphene hexagonal boron nitride van der Waals heterostructure dispersion corrections |
| title | Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections |
| title_full | Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections |
| title_fullStr | Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections |
| title_full_unstemmed | Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections |
| title_short | Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections |
| title_sort | graphene hexagonal boron nitride van der waals heterostructures an examination of the effects of different van der waals corrections |
| topic | Graphene hexagonal boron nitride van der Waals heterostructure dispersion corrections |
| url | https://doi.org/10.1088/2053-1591/ac187d |
| work_keys_str_mv | AT johnradlymsevilla graphenehexagonalboronnitridevanderwaalsheterostructuresanexaminationoftheeffectsofdifferentvanderwaalscorrections AT darwinbputungan graphenehexagonalboronnitridevanderwaalsheterostructuresanexaminationoftheeffectsofdifferentvanderwaalscorrections |