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Optical and Quantum Electronics

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01-11-2023

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

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

Published in: Optical and Quantum Electronics | Issue 11/2023

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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 doping (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 doping 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 doping. 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 doping 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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Title: Influence of lithium doping on optoelectronic, electronic, reactivity descriptors, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene: insight by a DFT study
Authors: C. D. Ribouem A Bessong
M. T. Ottou Abe
Zounedou Ntieche
P. Noudem
G. F. Olinga Mbala
J. M. B. Ndjaka
Publication date: 01-11-2023
Publisher: Springer US
Published in: Optical and Quantum Electronics / Issue 11/2023
Print ISSN: 0306-8919
Electronic ISSN: 1572-817X
DOI: https://doi.org/10.1007/s11082-023-05294-7

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