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First-principles study of optical properties of monolayer h-BN and its defect structures under equibiaxial strain

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Abstract

The electronic structure and optical properties of monolayer h-BN were investigated using first-principles calculations. Intrinsic monolayer h-BN is a wide-bandgap semiconductor. When the monolayer h-BN has B defects, the system exhibits metallicity and magnetic properties; when the monolayer h-BN has N defects, the system exhibits semi-metallicity and magnetic. Optical calculations show that the optical parameters of the monolayer h-BN are red-shifted by tensile strain and blue-shifted by compressive strain. The strain synergistic vacancies can significantly modify the monolayer h-BN in the low-energy region, and the B vacancies have a greater effect on the optical parameters of the monolayer h-BN than the N vacancies, which will help the application of monolayer h-BN in visible light region and solar energy region.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No. 11447139, No. 11704307, No. 51974237, No. 52174205), and Natural Science Basis Research Plan in Shaanxi Province of China (Program No. 2015JQ1027).

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Authors and Affiliations

  1. College of Science, Xi’an University of Science and Technology, Xi’an, 710054, Shaanxi, People’s Republic of China

    ChengYue Wang, ShaoRong Li & SuFang Wang

  2. College of Safety Science and Engineering, Xi’an University of Science and Technology, Xi’an, 710054, Shaanxi, People’s Republic of China

    ShaoRong Li, PengXiang Zhao & RiSheng Zhuo

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  1. ChengYue Wang
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CW and SL wrote the main manuscript text, SW prepared Figs. 1, 2, 3 and 4, PZ and RZ prepared Figs. 5 and 6. All authors reviewed the manuscript.

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Correspondence to ShaoRong Li.

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Wang, C., Li, S., Wang, S. et al. First-principles study of optical properties of monolayer h-BN and its defect structures under equibiaxial strain. Appl. Phys. A 128, 628 (2022). https://doi.org/10.1007/s00339-022-05723-6

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