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Styrene monomer as potential material for functionalization and design of chromophores for new optoelectronic and NLO polymers conception: DFT study

Noudem, Patrick1; Fouejio, David1; Mveme, Côme Damien Désiré2; Zekeng, Serge Sylvain1

Published Jun 25, 2024 on Dryad. https://doi.org/10.5061/dryad.5tb2rbpbg

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Abstract

Using Density functional theory (DFT), we have studied the intrinsic properties of styrene. We determine firstly: optimized structures, structural parameters, and thermodynamic properties to make our simulations more realistic to experimental results and check the stability.  We secondly investigate optoelectronic, electronic, and global descriptors, transport properties of holes and electrons, NBO analysis, absorption, and fluorescence properties. We finally study NLO:1st and 2nd order hyperpolarizability, 2nd and 3rd order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, EOPE, DC-KERR effects, and quadratic refractive index. The bandgap energy Eg = 5.146 eV and dielectric constant show that styrene is a good insulator with an average electric field value of 4.43×108 Vm-1. Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 eV and 0.295 eV, respectively, show that styrene is more favorable to hole transport than electron transport. Styrene is transparent with linear refractive index n = 1.750 and quadratic . At the NLO, styrene has a non-zero value of which confirms the existence of first-order nonlinear optical activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization.