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Theoretical study of the boron-nitrogen (B-N) effects on electronic, optoelectronic, linear, and nonlinear optical properties of cyclo[2N]carbon series

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This work focuses on the electronic, optoelectronic, and nonlinear optical properties of the cyclo[2N]carbon series (C10, C12, C14, C16, C18, C20, C22, and C24), and their derivative systems (C8BN, C10BN, C12BN, C14BN, C16BN, C18BN, C20BN, and C22BN) obtained by functionalizing each molecule of the series with the boron–nitrogen (B–N) binomial. The results were obtained from density functional theory and time-dependent density functional theory at the B3LYP-D3, CAM-B3LYP-D3, and ωB97XD/6–31 + G(d) levels of theory. The study found that the cumulative B–N effects on the molecules studied break the centrosymmetry of these molecules while, lowering the energy gap (from 3.11 eV for C18 to 2.80 eV for its derivative C16BN) making these molecules good materials for electronics. The C2N molecules (2N = 4n), namely C12, C16, C20, and C24, and their derivatives C10BN, C14BN, C18BN, and C22BN, are found to have high chemical softness (s), electronegativity (η), and electrophilic index (ω), making them useful materials in optoelectronics. An impressive impact of the B–N cumulative effect on the cyclo[2N]carbon’s series is that it significantly generates the first-order hyperpolarizability values. Like C24 of which β = 0.00 a.u. and its derivative C22BN of which β = 8812.77 a.u., value 8 times higher than that of paranitroaniline (β = 1072.44 a.u.), which is the reference compound in nonlinear optics, rendering these molecules interesting for linear and non-linear optical applications.

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Acknowledgements

We are thankful to the Council of Scientific and Industrial Research (CSIR), India, for the financial support through Emeritus Professor scheme (Grant No. 21 (0582)/03/EMR-II) to Prof. A.N. Singh of the Physics Department, Bahamas Hindu University, India, which enabled him to purchase the Gaussian Software. We are most grateful to Emeritus Prof. A.N. Singh.

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  1. Materials Science Laboratory, Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon

    Christine Yvette Ngui, Marius Bouba Ousmanou, Crevain Souop Tala Foadin & Fridolin Tchangnwa Nya

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  1. Christine Yvette Ngui
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Christine Yvette Ngui provided conceptualization, investigation, methodology, validation, formal analysis, and writing—original draft. Marius Bouba Ousmanou performed conceptualization, investigation, methodology, formal analysis, and writing—review and editing. Crevain Foadin Souop Tala prepared writing—review and editing. Fridolin Tchangnwa Nya analyzed conceptualization, investigation, methodology, formal analysis, writing—review and editing, and supervision.

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Correspondence to Fridolin Tchangnwa Nya.

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Ngui, C.Y., Ousmanou, M.B., Souop Tala Foadin, C. et al. Theoretical study of the boron-nitrogen (B-N) effects on electronic, optoelectronic, linear, and nonlinear optical properties of cyclo[2N]carbon series. Polym. Bull. (2024). https://doi.org/10.1007/s00289-024-05249-2

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