Density functional theory study of organic small molecules for renewable energy system

Organic solar cells basically required lower band gap conjugated polymers for massive daylight cultivation. Tuning electron rich and electron deficient units in a conjugated polymer can ease to diminish the band gap of the conjugated system. As needs are, we built six deliberately tuned conjugated systems I-VI, where a vinyl-pyridine electron moiety is connected with each of seven combined ring electron rich moieties (auxochrome changed di-thiophene dione). The DFT and TDDFT result demonstrated that monomer moieties I and II, have brought down band gap and an extensive light absorption range among the six frameworks. An electron giving gathering of amine and pulling back gathering of carbonyl isn't just permitted to bring down the lowest unoccupied molecular orbital and highest occupied molecular orbital energy levels; but also tuned the sunlight absorption range. This investigation uncovered presents and pick the position of the heteroatoms influence the optoelectronic properties of the copolymers.