Structural varieties of 2D boron nitride
Using the density functional theory method, geometric optimization of layered polymorphic varieties of boron nitride, in which atoms are located in three different structural positions, was carried out and their energy and electronic properties were determined. The structures of the new polymorphs c...
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| Format: | Article |
| Language: | Russian |
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Tver State University
2024-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
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| Online Access: | https://physchemaspects.ru/2024/doi-10-26456-pcascnn-2024-16-971/?lang=en |
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| author | D.S. Ryashentsev M.E. Belenkov L.Y. Kovalenko |
| author_facet | D.S. Ryashentsev M.E. Belenkov L.Y. Kovalenko |
| author_sort | D.S. Ryashentsev |
| collection | DOAJ |
| description | Using the density functional theory method, geometric optimization of layered polymorphic varieties of boron nitride, in which atoms are located in three different structural positions, was carried out and their energy and electronic properties were determined. The structures of the new polymorphs consist of boron and nitrogen atoms in a sp2-hybridized state and were modeled from hexagonal boron nitride by introducing topological defects 4-6-8, 4-6-10, 4-8-10, 4-16 and 4-6-12. As a result of the analysis, the possibility of the existence of nine new structural varieties was established. However, during the geometric optimization process, three structures turned out to be unstable, which were transformed into more stable polymorphic varieties BN-L4-8 and BN-L4-6-8. The layer density of the considered polymorphic varieties varies from 0.651 to 0.727 g/cm2.The sublimation energy values of the new structures range from 16,93 to 17,69 eV/(BN). The band gap varies from 3,20 to 4,03 eV. The relationships between the energy and structural parameters are determined. |
| format | Article |
| id | doaj-art-77a5121eb2ba450da03cc46f3d5c35f0 |
| institution | Kabale University |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| publishDate | 2024-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj-art-77a5121eb2ba450da03cc46f3d5c35f02025-01-03T09:01:28ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602024-12-011697198010.26456/pcascnn/2024.16.971Structural varieties of 2D boron nitrideD.S. Ryashentsev0M.E. Belenkov1L.Y. Kovalenko2Chelyabinsk State UniversityChelyabinsk State UniversityChelyabinsk State UniversityUsing the density functional theory method, geometric optimization of layered polymorphic varieties of boron nitride, in which atoms are located in three different structural positions, was carried out and their energy and electronic properties were determined. The structures of the new polymorphs consist of boron and nitrogen atoms in a sp2-hybridized state and were modeled from hexagonal boron nitride by introducing topological defects 4-6-8, 4-6-10, 4-8-10, 4-16 and 4-6-12. As a result of the analysis, the possibility of the existence of nine new structural varieties was established. However, during the geometric optimization process, three structures turned out to be unstable, which were transformed into more stable polymorphic varieties BN-L4-8 and BN-L4-6-8. The layer density of the considered polymorphic varieties varies from 0.651 to 0.727 g/cm2.The sublimation energy values of the new structures range from 16,93 to 17,69 eV/(BN). The band gap varies from 3,20 to 4,03 eV. The relationships between the energy and structural parameters are determined. https://physchemaspects.ru/2024/doi-10-26456-pcascnn-2024-16-971/?lang=enboron nitridetwo-dimensional materialspolymorphismab initio calculationscrystal structureband structure |
| spellingShingle | D.S. Ryashentsev M.E. Belenkov L.Y. Kovalenko Structural varieties of 2D boron nitride Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов boron nitride two-dimensional materials polymorphism ab initio calculations crystal structure band structure |
| title | Structural varieties of 2D boron nitride |
| title_full | Structural varieties of 2D boron nitride |
| title_fullStr | Structural varieties of 2D boron nitride |
| title_full_unstemmed | Structural varieties of 2D boron nitride |
| title_short | Structural varieties of 2D boron nitride |
| title_sort | structural varieties of 2d boron nitride |
| topic | boron nitride two-dimensional materials polymorphism ab initio calculations crystal structure band structure |
| url | https://physchemaspects.ru/2024/doi-10-26456-pcascnn-2024-16-971/?lang=en |
| work_keys_str_mv | AT dsryashentsev structuralvarietiesof2dboronnitride AT mebelenkov structuralvarietiesof2dboronnitride AT lykovalenko structuralvarietiesof2dboronnitride |