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

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.