Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy
Abstract Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experim...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
SpringerOpen
2017-05-01
|
| Series: | Nano Convergence |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s40580-017-0107-0 |
| _version_ | 1811318555307671552 |
|---|---|
| author | Do-Hyun Kim Hag-Soo Kim Min Woo Song Seunghyun Lee Sang Yun Lee |
| author_facet | Do-Hyun Kim Hag-Soo Kim Min Woo Song Seunghyun Lee Sang Yun Lee |
| author_sort | Do-Hyun Kim |
| collection | DOAJ |
| description | Abstract Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift. |
| first_indexed | 2024-04-13T12:26:52Z |
| format | Article |
| id | doaj.art-464305aaba034650a442aead5c079a19 |
| institution | Directory Open Access Journal |
| issn | 2196-5404 |
| language | English |
| last_indexed | 2024-04-13T12:26:52Z |
| publishDate | 2017-05-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Nano Convergence |
| spelling | doaj.art-464305aaba034650a442aead5c079a192022-12-22T02:46:59ZengSpringerOpenNano Convergence2196-54042017-05-01411810.1186/s40580-017-0107-0Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancyDo-Hyun Kim0Hag-Soo Kim1Min Woo Song2Seunghyun Lee3Sang Yun Lee4School of Electrical Engineering, Korea UniversitySchool of Applied Chemical Engineering, Kyungpook National UniversityDepartment of Chemical Engineering and Materials Science, University of SuwonDepartment of Chemical Engineering and Materials Science, University of SuwonFine Chemical and Material Technical Institute, Ulsan TechnoparkAbstract Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.http://link.springer.com/article/10.1186/s40580-017-0107-0Boron nitrideVacancyDefectDeformationBand structure |
| spellingShingle | Do-Hyun Kim Hag-Soo Kim Min Woo Song Seunghyun Lee Sang Yun Lee Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy Nano Convergence Boron nitride Vacancy Defect Deformation Band structure |
| title | Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy |
| title_full | Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy |
| title_fullStr | Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy |
| title_full_unstemmed | Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy |
| title_short | Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy |
| title_sort | geometric and electronic structures of monolayer hexagonal boron nitride with multi vacancy |
| topic | Boron nitride Vacancy Defect Deformation Band structure |
| url | http://link.springer.com/article/10.1186/s40580-017-0107-0 |
| work_keys_str_mv | AT dohyunkim geometricandelectronicstructuresofmonolayerhexagonalboronnitridewithmultivacancy AT hagsookim geometricandelectronicstructuresofmonolayerhexagonalboronnitridewithmultivacancy AT minwoosong geometricandelectronicstructuresofmonolayerhexagonalboronnitridewithmultivacancy AT seunghyunlee geometricandelectronicstructuresofmonolayerhexagonalboronnitridewithmultivacancy AT sangyunlee geometricandelectronicstructuresofmonolayerhexagonalboronnitridewithmultivacancy |