OPTIMIZING ELECTRONIC STRUCTURE AND OPTOELECTRONIC PROPERTIES OF VINYL FUSED MONOMERIC AND OLIGOMERIC BENZOXAZOLE – A QUANTUM CHEMICAL APPROACH

Abstract

In this work, an approach based on quantum chemistry the electronic structures and opto electronic properties of Vinyl fused benzoxazole with a variety of organic donor accepter materials based on vinyl fused monomeric and oligomeric benzoxazole combined with conjugated systems were investigated using density functional theory (DFT) and time dependent DFT (TD-DFT) for the ground- and excited-state properties, respectively, using B3LYP and the 6-31+G (d, p) basis set. Vinyl fused monomer and oligomers are one of the active components of OLED .The optoelectronic characteristics of VFBOs with various donor and acceptor groups (–CN,–CF3, and –N(CH3)2 and there effects on electronic structure and optoelectronic properties are investigated. We used a quantum chemical technique to determine the difference in the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) energies to provide for the band gap and lead the optimization of new low band gap material. For all new design candidates, however, we investigated the effect of reduction and oxidation properties on the electronic ground state. The absorption and emission energies were determined using TD-DFT computations on excited-state optimized geometries. Both the introduction of electron donor–acceptor groups and the optimum approach, according to the theoretical results, contribute significantly to the electrical structural and optoelectronic properties of the alternating donor–acceptor conjugated systems examined. All the predicted optoelectronic properties favour -CN and - N(CH3)2 substituted candidates to be better candidates for optoelectronic applications