Narrow-band gap Benzodipyrrolidone (BDPD) based donor conjugated polymer: A theoretical investigation

• Published in: Computational and theoretical chemistry Vol. 1055; pp. 88 - 93
• Main Authors: Yu, Mudan, Zhang, Linghai, Peng, Qiang, Zhao, Hongbo, Gao, Jinwei
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2015
• Subjects: Band gap; Electron-withdrawing; Optical absorption; Organic solar cell; TDDFT; Electron-withdrawing; Band gap; TDDFT; Organic solar cell; Optical absorption
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2014.12.027

[Display omitted] •New donor polymers with PCEs of ∼10% have been achieved.•A donor polymer with ultralow band gap of 1.27eV has been proved.•PBE0/6-311G (d,p) and TD-B3LYP/6-31G (d,p) were reliable method to predict energy levels of polymers.•Introduction of electron-withdrawing functional groups is proved to be an efficient strategy for OSCs. Extending conjugation length, involving strong π–π interactions and large electron-withdrawing functional groups have been experimentally proved to be the efficient strategies for performance enhancement of donor–acceptor (D–A) polymers used in organic solar cells. In this paper, considering above strategies, a series of novel D–A conjugated polymers have been designed and theoretically investigated on their electronic structures, energy levels, and optical absorption, using first principles calculation methods under the PBE0/6-311G (d,p) and TD-B3LYP/6-31G (d,p) level. The results show, compared with those base polymers, the newly designed polymers exhibit better performances including narrower band gaps, deeper HOMO energy levels (broadband optical absorption), and better theoretical power conversion efficiencies (PCEs) predicted by Scharber diagrams. These polymers can be used as the active layers in high performance organic solar cells.