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Influence of lithium do** on optoelectronic, electronic, reactivity descriptors, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene: insight by a DFT study

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Abstract

In this article, we predict the optimized structures, the frequency analysis, and determinate quantum chemical descriptors, optoelectronic and electronic parameters; but also nonlinear optical (NLO), thermodynamic properties and Uv–vis absorption spectra of pristine dibenzo[b,def]chrysene (D0) and four of his derivatives obtained by lithium do** (D1, D2, D3, D4). The functionals DFT CAM-B3LYP and B3LYP with the 6–311 +  + G(d,p) basis set was used to perform all the calculations. the results show that the do** has considerably reduced the gap energy from 2.879 eV for the pristine molecule D0 to 2.820, 2.698, 2.213 and 1.701 eV respectively for D1, D2, D3 and D4 with the DFT/B3LYP method, a clear improvement in conductivity and semiconductor properties thanks to lithium do**. These semiconductors properties suggest application of our new materials in conception of OLEDs and display devices. Calculated thermodynamic properties such as Gibbs free energy show that these molecules are thermodynamically stable. Doped molecules are very good optoelectronic materials according to very high electric field E values of 4.938 × 109 V m−1 and 4.723 × 109 V m−1 recorded in molecules D1 and D3. These derivatives of dibenzo[b,def]chrysene are also very good non-linear optical materials because of their first-order hyperpolarizability βmol which is greater in all the four cases than that of urea and para-nitro aniline (p-NA) which are references molecules in the non-linear optical domain. Our doped molecules are good candidates for NLO devices conception and realization. Moreover, the do** induces bathochromes effects which leads all our doped derivatives absorb in the visible domain and could be used in the manufacture of organic solar cells.

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Acknowledgements

We are thankful to the Council of Scientific and Industrial Research (CSIR), India for financial support through Emeritus Professor scheme (Grant no. 21(0582)/03/EMR-II) to late 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 Late Emeritus Prof. A.N. Singh for donating this software to Prof Geh Wilson Ejuh.

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  1. Department of Physics, Faculty of Science, University of Yaoundé I, P.M.B 812, Yaoundé, Cameroon

    C. D. Ribouem A Bessong, M. T. Ottou Abe,  Zounedou Ntieche, P. Noudem, G. F. Olinga Mbala & J. M. B. Ndjaka

  2. Local Material Promotion Authority (MIPROMALO), P.O. Box 2396, Yaoundé, Cameroon

    Zounedou Ntieche

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CDRAB—Conceptualization, Visualization, Data curation, Formal analysis, Investigation, Methodology, Writing original draft. MTOA—Project administration, Supervision, Validation, writing review and editing Conceptualization, Resources, Software. ZN—Conceptualization, Formal analysis, Methodology, Data curation, Investigation, Resources, Visualization, Writing review and editing PN—Methodology, Investigation, writing and review. GFOM—Methodology, Investigation, writing and review. JMBN—Formal analysis, Supervision, Project administration, Validation, Writing review and editing. The authors confirm that this research did not receive any specific grant from funding agencies in the public, commercial or not for profit sectors, Funding acquisition.

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Ribouem A Bessong, C.D., Ottou Abe, M.T., Zounedou Ntieche et al. Influence of lithium do** on optoelectronic, electronic, reactivity descriptors, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene: insight by a DFT study. Opt Quant Electron 55, 1006 (2023). https://doi.org/10.1007/s11082-023-05294-7

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