Structural varieties of 2D boron nitride
D.S. Ryashentsev, M.E. Belenkov, L.Y. Kovalenko
Chelyabinsk State University
DOI: 10.26456/pcascnn/2024.16.971
Original article
Abstract: 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.
Keywords: boron nitride, two-dimensional materials, polymorphism, ab initio calculations, crystal structure, band structure
- Dmitry S. Ryashentsev – Ph. D., Senior Lecturer, Solid State Chemistry and Nanoprocesses Department, Chelyabinsk State University
- Maxim E. Belenkov – Ph. D., Senior Lecturer, Radiophysics and Electronics Department, Chelyabinsk State University
- Liliya Y. Kovalenko – Ph. D., Associate Professor, Solid State Chemistry and Nanoprocesses Department, Chelyabinsk State University
Reference:
Ryashentsev, D.S. Structural varieties of 2D boron nitride / D.S. Ryashentsev, M.E. Belenkov, L.Y. Kovalenko // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2024. — I. 16. — P. 971-980. DOI: 10.26456/pcascnn/2024.16.971. (In Russian).
Full article (in Russian): download PDF file
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