Calculation of the formation energy and transformation probabilities of some intrinsic defects in hexagonal boron nitride
DOI:
https://doi.org/10.33910/2687-153X-2024-5-4-215-220Keywords:
defects in hexagonal boron nitride, DFT, boron vacancy, anti-site nitrogen vacancy complex, defect transformationAbstract
Hexagonal boron nitride (h-BN) is of interest due to its potential use in electronics and, in particular, the fabrication of single-photon emitters. In this paper, some properties of defects, namely, a boron vacancy (VB) and an anti-site complex with a nitrogen vacancy (NBVN) in various charge states are studied. The energies of defect formation are calculated using density functional theory (DFT). Probabilities of transitions between them are estimated, and the annealing temperatures required for the transformation of h-BN are calculated.
References
Cassabois, G., Valvin, P., Gil, B. (2016) Hexagonal boron nitride is an indirect bandgap semiconductor. Nature Photonics, 10 (4), 262–266. https://doi.org/10.1038/nphoton.2015.277 (In English)
Dean, C. R., Young, A. F., Meric, I. et al. (2010) Boron nitride substrates for high-quality graphene electronics. Nature Nanotechnology, 5 (10), 722–726. https://doi.org/10.1038/nnano.2010.172 (In English)
Freysoldt, C., Neugebauer, J., van de Walle, C. G. (2011) Electrostatic interactions between charged defects in supercells. Physica Status Solidi B, 248 (5), 1067–1076. https://doi.org/10.1002/pssb.201046289 (In English)
Geick, R., Perry, C. H., Rupprecht, G. (1966) Normal modes in hexagonal boron nitride. Physical Review, 146 (2), article 543. https://doi.org/10.1103/PhysRev.146.543 (In English)
Grosso, G., Moon, H., Lienhard, B. et al. (2017) Tunable and high-purity room temperature single-photon emission from atomic defects in hexagonal boron nitride. Nature Communications, 8 (1), article 705. https://doi.org/10.1038/s41467-017-00810-2 (In English)
Larsen, A. H., Mortensen, J. J., Blomqvist, J. (2017) The atomic simulation environment—a Python library for working with atoms. Journal of Physics: Condensed Matter, 29 (27), article 273002. https://doi.org/10.1088/1361-648X/aa680e (In English)
Lindgren, P., Kastlunger, G., Peterson, A. A. (2019) Scaled and dynamic optimizations of nudged elastic bands. Journal of Chemical Theory and Computation, 15 (11), 5787–5793. https://doi.org/10.1021/acs.jctc.9b00633 (In English)
Liu, G-L., Wu, X-Y., Jing, P-T. et al. (2024) Single photon emitters in hexagonal boron nitride fabricated by focused helium ion beam. Advanced Optical Materials, 12 (9), article 2302083. https://doi.org/10.1002/adom.202302083 (In English)
Mortensen, J. J., Larsen, A. H., Kusima, M. et al. (2024) GPAW: An open python package for electronic structure calculations. The Journal of Chemical Physics, 160 (9), article 092503. https://doi.org/10.1063/5.0182685 (In English)
Pazos, S., Shen, Y., Zhang, H. et al. (2024) Memristive circuits based on multilayer hexagonal boron nitride for millimetre-wave radiofrequency applications. Nature Electronics, 7 (7), 557–566. https://doi.org/10.1038/s41928-024-01192-2 (In English)
Perdew, J. P., Burke, K. Ernzerhof, M. (1996) Generalized gradient approximation made simple. Physical Review Letters, 77 (18), 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865 (In English)
Petrov, Yu. V., Gogina, O. A., Vyvenko, O. F. et al. (2023) Effect of combined ion and electron irradiation on 2 eV luminescence band in hexagonal boron nitride. Technical Physics, 68 (7), 856–862. https://doi.org/10.61011/TP.2023.07.56627.62-23 (In English)
Tran, T. T., Bray, K., Ford, M. J. et al. (2016) Quantum emission from hexagonal boron nitride monolayers. Nature Nanotechnology, 11 (1), 37–41. https://doi.org/10.1038/NNANO.2015.242 (In English)
Venturi, G., Chiodini, S., Melchioni, N. et al. (2024) Selective generation of luminescent defects in hexagonal boron nitride. Laser & Photonics Reviews, 18 (6), article 2300973. https://doi.org/10.1002/lpor.202300973 (In English)
Weston, L., Wickramaratne, D., Mackoit, M. et al. (2018) Native point defects and impurities in hexagonal boron nitride. Physical Review B, 97 (21), article 214104. https://doi.org/10.1103/PhysRevB.97.214104 (In English)
Downloads
Published
Issue
Section
License
Copyright (c) 2024 Iskander I. Yanibekov, Yuri V. Petrov
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
The work is provided under the terms of the Public Offer and of Creative Commons public license Attribution-NonCommercial 4.0 International (CC BY-NC 4.0). This license allows an unlimited number of persons to reproduce and share the Licensed Material in all media and formats. Any use of the Licensed Material shall contain an identification of its Creator(s) and must be for non-commercial purposes only.
