Abstract
The structural and electronic properties of well-known 4,4′-(4-(5-(2,2-dicyanovinyl)thiophen-2-yl)phenylazanediyl)dibenzoic acid (O2) and its hypothetical dyes O3–O7 were investigated by computational techniques. The absorption properties were probed. By replacing the 2-methylidenepropanedinitrile acceptor with 1,3-diethyl-5-methylene-2-thioxo-dihydropyrimidine-4,6(1H,5H)-dione, the molecular orbital energy levels were well tuned. The modified dyes meet the basic requirements of both –ΔGinj and –ΔGreg being over 0.2 eV for an efficient hole injection and dye regeneration, respectively. All the designed p-type dyes O3–O7 have smaller energy gap and significant red shift in absorption spectra than that of the reference O2. Finally, our results suggested that O3–O7 have larger light-harvesting efficiencies (LHE) in the visible spectral regions of 400 nm to 700 nm than O2. Among all the dyes, O5 is expected to have an excellent performance as a p-type sensitized dye in solar cells due to its great LHE and sufficient hole injection efficiency.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
