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Predictions of novel polymorphs of boron nitride: a first-principles study

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Abstract

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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Data Availability Statement

This manuscript has associated data in a data repository. [Authors’ comment: The corresponding author will provide the relevant data upon a reasonable request.]

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Acknowledgements

This work is supported by the Brain Pool program (No. 2022H1D3A2A02063677) and Basic Science Research Program (No. 2020R1I1A3A04038112) through the National Research Foundation of Korea (NRF). The authors from University of Bisha extend their appreciation to the Deanship of Scientific Research at University of Bisha for funding this research through the general research project under grant number (UB-GRP- 06 -1444).

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 , Johor, Malaysia

    Saira Shabbir & R. Ahmed

  2. Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    A. Alqahtani & Bakhtiar Ul Haq

  3. Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus Lahore, Lahore, 54590, Pakistan

    Mohammad Anjum Javed & R. Ahmed

  4. Department of Physics, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia

    Khan Alam

  5. Interdisciplinary Research Center for Renewable Energy and Power Systems, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia

    Khan Alam

  6. Faculty of Science Education, Jeju National University, Jeju, 63243, Republic of Korea

    Se-Hun Kim & Bakhtiar Ul Haq

  7. Department of Physics, College of Science, University of Bisha, P.O. Box 551, Bisha, 61922, Saudi Arabia

    Yahia A. H. Obaidat & Aijaz Rasool Chaudhry

  8. Department of Physics, Government College Women University, Sialkot, Pakistan

    Saira Shabbir

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  1. Saira Shabbir
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Shabbir, S., Alqahtani, A., Javed, M.A. et al. Predictions of novel polymorphs of boron nitride: a first-principles study. Eur. Phys. J. Plus 138, 647 (2023). https://doi.org/10.1140/epjp/s13360-023-04276-8

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