期刊
CHEMICAL PHYSICS LETTERS
卷 730, 期 -, 页码 14-25出版社
ELSEVIER
DOI: 10.1016/j.cplett.2019.05.027
关键词
Diketopyrrolopyrrole; NTO analysis; Reorganization energy; Electronic coupling matrix element; Charge transfer rate; Hopping mobilities
资金
- Department of Science and Technology, India [SB/FT/CS-077/2013]
- University Grants Commission [F.30.-122/2015(BSR)]
- Gauhati University
Herein, we have designed and studied a series of DPP based D-A type oligomers. We have joined the DPP (acceptor) and thiophene (donor) by an azomethine linkage to facilitate the charge transportation. Dihedral angles, Delta(H-L), IP, EA, lambda, k(CT), mu(hop) values and spectral properties are calculated to examine the effect of the substituents (+ I and - I groups). We have also calculated the pi-coherence length of the oligomers. Results show that both electron withdrawing and donating substituents are capable of better tuning the optoelectronic properties of the proposed oligomers. In short, our designed materials will act as potential candidates for fabrication of optoelectronic devices.
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