Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-furan derivatives: a density functional calculation

Structural, electronic and photovoltaic properties of pyrrole-furan copolymer incorporated with several electron-donating groups (EDGs) electron-withdrawing (EWGs) were investigated using density functional theory (DFT) time-dependent (TD-DFT). The intramolecular hydrogen bonding between the N…H site pyrrole O furan enhances a coplanar structure derivatives. substituted -NO2 shows significantly low-lying HOMO −6.01 eV associated smallest HOMO–LUMO gap value 2.48 eV, revealed an enhancement open-circuit voltage (Voc). high linear relationship HOMO, LUMO, IP, EA as resonance effect is observed. According to reorganization energy, functionalized –NHCH3, –CH3, –SCH3, –CN, –CF3, –Cl identified donor materials. For optical properties, highest absorption spectrum was found for –CF3 substituent, while red-shifted spectra exhibited from others As results, (Py-co-Fu)4-CN potential material application.