Abstract：
:A series of diketopyrrolopyrrole-based small molecules have been designed to explore their optical, electronic, and charge transport properties as organic solar cell(OSCs) materials. The calculation results showed that the designed molecules can lower the band gap and extend the absorption spectrum towards longer wavelengths.The designed molecules own the large longest wavelength of absorption spectra,the oscillator strength, and absorption region values. The optical, electronic, and charge transport properties of the designed molecules are affected by the introduction of different π-bridges and end groups. We have also predicted the mobility of the designed molecule with the lowest total energies. Our results reveal that the designed molecules are expected to be promising candidates for OSC materials. Additionally, the designed molecules are expected to be promising candidates for electron and/or hole transport materials. On the basis of our results, we suggest that molecules under investigation are suitable donors for[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and its derivatives as acceptors of OSCs.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Jin R,Wang Kdoi
10.3390/ijms160920326subject
Has Abstractpub_date
2015-08-27 00:00:00pages
20326-43issue
9issn
1422-0067pii
ijms160920326journal_volume
16pub_type
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