https://doi.org/10.1140/epjp/s13360-023-04276-8
Regular Article
Predictions of novel polymorphs of boron nitride: a first-principles study
1
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 , Johor, Malaysia
2
Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
3
Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus Lahore, 54590, Lahore, Pakistan
4
Department of Physics, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia
5
Interdisciplinary Research Center for Renewable Energy and Power Systems, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia
6
Faculty of Science Education, Jeju National University, 63243, Jeju, Republic of Korea
7
Department of Physics, College of Science, University of Bisha, P.O. Box 551, 61922, Bisha, Saudi Arabia
8
Department of Physics, Government College Women University, Sialkot, Pakistan
f
spinjj@jejunu.ac.kr
j
bakhtiarjadoon@gmail.com
Received:
3
May
2023
Accepted:
11
July
2023
Published online:
24
July
2023
Physical properties of boron nitride (BN) have been studied in novel crystal structures such as hexagonal (h), wurtzite (w), 5–5, GeP, Li2O2, MoC, NiAs, and TiAs. The calculations of structural, electronic, and optical properties of BN have been carried out by “the full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo)” method framed within the “density functional theory (DFT)”. The phonon band structures have been determined using the pseudo-potential-based approach realized in the CASTEP code, indicating that the h, w, 5–5, Li2O2, and MoC do not exhibit phonon modes at negative frequency, whereas, GeP, NiAs, and TiAs modifications exhibit phonon modes at the negative frequency. However, the novel polymorphs of BN demonstrated cohesive energies higher/comparable to that of the ground state h-BN. The lattice parameters of h and w structures of BN calculated through “Perdew-Burke-Ernzerhof—generalized gradient approximation (PBE–GGA)” are in good agreement with the available theoretical and experimental data. The band structures calculations indicate that BN crystallized in h, w, GeP, Li2O2, MoC, NiAs, and TiAs show indirect bandgap, whereas the 5–5 phase shows direct bandgap. The bandgap values show that h-BN and w-BN are insulators, and 5–5, GeP, Li2O2, MoC, NiAs, and TiAs are semiconductors. Optical parameters, such as the real part of the dielectric function, the imaginary part of the dielectric, reflectivity, absorption coefficients, and refraction spectrum related to all the considered polymorphs, have been studied. These novel polymorphs with greatly evolved physical behavior would be interesting for applications in the current semiconducting industry and other futuristic technologies.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
