Hartree-Fock and DFT studies of the optoelectronic, thermodynamic, structural and nonlinear optical properties of photochromic polymers containing styrylquinoline fragments

Hartree-Fock (HF) and Density Functional Theory (DFT) were used to investigate the structural, optoelectronic, thermodynamic and nonlinear optical properties of two styrylquinoline monomers; the virgin styrylquinoline monomer (M1) and the derivative monomer (M2) with the NO2 group. The results show that these two materials have good optoelectronic properties with respect to very high electric fields in particular from 3.50 x 10(9) Vm(-1) up to 5.52 x 10(9) Vm(-1). In addition, the substitution of the H atom by the nitro group induces an increase in both ionization potential and electronic affinity, as well as a reduction in the fundamental electronic gap. The energy gap value of 3.82 eV for M1 and of 3.43 eV of M2, allows us to conclude that our molecules are semiconductors and find applications in the design of solar cells. The determination of thermodynamic properties has revealed thermodynamically stable materials with significant reactivity that are suitable for reactions with other compounds. Further, the high values of linear and nonlinear optical properties led us to conclude that these materials have very good linear and nonlinear optical properties and therefore can be used in telecommunication and signal processing.

Automated summary

This study investigates the properties of two styrylquinoline monomers using HF and DFT methods. The results show that they have good optoelectronic properties, thermodynamic stability, and nonlinear optical properties. These materials can be applied in solar cells and optical communication.