Abstract
Surface decor of pure fullerene motifs is greatly impacted by COOH, NH2, and Li terminals. Using DFT, the electrical, vibrational, and optical characteristics of unadorned and decorated fullerenes are thoroughly examined. For suggested fullerenes, QSAR descriptors are met via the PM6 interface. Results indicated that C60–2Li might compete with current kesterite Cu2ZnGeSe4 solar cells, which have an efficiency of more than 14% and a band gap range of 1.5–1.7 eV. The C60-2Li can be a brand-new row of manufactured solar cells with exceptional efficiency. According to MESP contours, while additional COOH and NH2 retain the original nucleophilic additions, additive Li exhibits a blue shift in Fullerene electronegative behavior toward electrophilic adds. The C60–2NH2 is recognized as a possible bioactive substrate for drug delivery based on QSAR values. This paves the way towed multidisciplinary adoption for mentioned fullerene systems.
Sign-in/Register to access full text options 
Free) 
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 call
