The influence of selenophene π-linker on photovoltaic properties of pyrrole-4,6(5-H)-dione-based chromophores: A quantum chemical study

• Published in: Journal of industrial and engineering chemistry (Seoul, Korea) 2024, 136(0), , pp.589-602
• Main Authors: Shafiq, Iqra, Khalid, Muhammad, Khan, Mashal, Akhtar, Muhammad Nadeem, Tariq, Ayesha, Alshehri, Saad M., Bullo, Saifullah, Ojha, Suvash Chandra
• Format: Article
• Language: English
• Subjects: A1–π1–A2–π2–A1 configuration; DFT; FMOs; Photovoltaic properties; Selenophene; 화학공학
• ISSN: 1226-086X; 1876-794X
• DOI: 10.1016/j.jiec.2024.02.047

A series of 4-H-selenopheno[3,4-c]pyrrole-4,6(5-H)-dione based chromophores (DMSD1-DMSD7) was designed via the introduction of selenophene units (n = 2–7) in the π–spacer of reference compound (DMSR) owing to growing demand of non-fullerene based organic solar cells. The influence of selenophene π–spacer on photovoltaic properties of entitled molecules was explored by utilizing CAM-B3LYP/6-311G (d,p) functional. All the designed compounds were found with lesser values of energy gaps (4.342–3.904 eV) as compared to DMSR (4.764 eV). Similarly, their absorption values were found in the visible region (523.560–533.403 nm) in dichloromethane solvent. Moreover, the entitled chromophores exhibited lower binding energies (1.895–1.566 eV) with higher open circuit voltage values which supported their excellent charge transference properties. The unique properties like least value of bandgap (3.904 eV) with greater charge transfer phenomena were examined for DMSD7 due to the presence of most elongated chain of selenophene-based π–spacer. The density of state and transition density matrix maps illustration further confirmed the efficient charge transfer in DMSD7. Overall, these findings disclosed that by utilizing selenophene π–spacer, photovoltaic properties of organic materials can be efficiently improved.