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

• Published in: Optical and quantum electronics Vol. 55; no. 11
• Main Authors: Ribouem A Bessong, C. D., Ottou Abe, M. T., Zounedou Ntieche, Noudem, P., Olinga Mbala, G. F., Ndjaka, J. M. B.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.11.2023; Springer Nature B.V
• Subjects: Absorption spectra; Aniline; Characterization and Evaluation of Materials; Computer Communication Networks; Density functional theory; Display devices; Doping; Electric fields; Electrical Engineering; Frequency analysis; Gibbs free energy; Lasers; Lithium; Mathematical analysis; Nonlinear optics; Optical Devices; Optical materials; Optical properties; Optics; Optoelectronics; Photonics; Photovoltaic cells; Physics; Physics and Astronomy; Quantum chemistry; Solar cells; Thermodynamic properties; Thermodynamics; UV–vis; NLO; Energy gap; DFT; Doping; Dibenzo[b,def]chrysene; Optoelectronic
• ISSN: 0306-8919; 1572-817X
• DOI: 10.1007/s11082-023-05294-7

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 × 10 9  V m −1 and 4.723 × 10 9  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.