Grossly warped nanographene–phenothiazine nanocomposite as photoactive layer for solar cells: Insights from theoretical study

Highlights: • The role of WNG (C₈₀H₃₀) on the performance of solar cells was explored. • Covalent bonding of WNG is beneficial to enhance ICT character. • Introduction of WNG into the photoactive layer can improve light harvesting efficiency. The development of novel photosensitizers with superior absorption capacity is crucial for energy conversion devices. In this report, the feasibility of novel warped nanographene C₈₀H₃₀ (WNG) hybrid phenothiazine nanocomposite as photosensitizer was systematically investigated. Theoretical investigation shows that covalent bonding of phenothiazine with WNG can effectively promote charge separation, enhance ICT character and inhibit the charge recombination. In addition, the absorption intensity, driving force of electron injection and light harvesting efficiency can be improved compared with isolated dye phenothiazine. These results suggest that this hybrid material may be a better candidate for solar cell and optoelectronic applications.