Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells

• Published in: Theoretical chemistry accounts Vol. 137; no. 11; pp. 1 - 9
• Main Authors: Jin, Ruifa, Zhang, Xiaofei, Xiao, Wenmin, Irfan, Ahmad
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2018; Springer Nature B.V
• Subjects: Absorption spectra; Atomic/Molecular Structure and Spectra; Benzothiophene; Charge transport; Chemistry; Chemistry and Materials Science; Design; Donor materials; Electron transport; Inorganic Chemistry; Light emitting diodes; Multifunctional materials; Optical properties; Organic Chemistry; Organic light emitting diodes; Photovoltaic cells; Physical Chemistry; Regular Article; Solar cells; Theoretical and Computational Chemistry; Transport properties; Charge transport property; Mobility; Reorganization energy; Diketopyrrolopyrrole derivatives; Electronic and optical properties
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-018-2347-4

A series of donor–acceptor diketopyrrolopyrrole derivatives has been investigated to reveal their optical, electronic, and charge transport properties for applications in organic light-emitting diodes (OLEDs) and organic solar cells (OSCs). The calculated results show that their optical, electronic, and charge transport properties are affected by the different end groups. The introduction of the 2,5-diphenylthiophene, benzo[c]isothiazole, benzo[c]thiophene, benzo[c]thiophene, 2,4-dihydrobenzo[d]thiazole, and thieno[3,4-b][1,4] dioxine end groups can broaden absorption spectrum and improve charge transport property of the designed compounds. Our results suggest that the designed compounds can serve as donor materials for OSCs and luminescent materials for OLEDs. In addition, the mobility of the designed compounds is also investigated. They are expected to be promising candidates for hole and electron transport materials. On the basis of investigated results, we proposed a rational way for the design of multifunctional materials for OLED and OSC applications.