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BN adamantane isomers: an optical absorption spectrum study

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Abstract

In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B\(_x\)N\(_{10-x}\), with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices.

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Acknowledgements

The authors thank the State University of Maranhão (Chamada Interna 04/2017-PPG/UEMA) and the Maranhão Research Foundation–FAPEMA for financial support from FAPEMA projects: Universal–00795/15, Universal–00798/16, and Universal–01108/19. David L. Azevedo acknowledges the support of Mato Grosso Research Foundation–FAPEMAT through the Grant PRONEX CNPq/ FAPEMAT–850109/2009, Fundação de Amparo a Pesquisa do Distrito Federal - Edital 04/2017 - FAP/DF and CNPq (Edital 12/2017-PQ).

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  1. Secretaria de Estado de Educação do Distrito Federal, 70850-070, Brasília, DF, Brazil

    Wilson D. S. Alves Miranda

  2. Departamento de Física, Universidade Estadual do Maranhão, 65055-310, São Luís, MA, Brazil

    Edvan Moreira & Marcio S. Tavares

  3. Departamento de Física, Instituto Federal de Educação, Ciência e Tecnologia do Maranhão, 65030-005, São Luís, MA, Brazil

    Marcio S. Tavares & Samir S. Coutinho

  4. Instituto de Física, Universidade de Brasília, 70919-970, Brasília-DF, Brazil

    Wilson D. S. Alves Miranda, Ricardo Gargano & David L. Azevedo

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  1. Wilson D. S. Alves Miranda
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Miranda, W.D.S.A., Moreira, E., Tavares, M.S. et al. BN adamantane isomers: an optical absorption spectrum study. Appl. Phys. A 127, 32 (2021). https://doi.org/10.1007/s00339-020-04229-3

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