Organic based graphene nanoribbons (GNRs) can be good candidates as carrier extraction interlayers for organic/inorganic hybrid perovskite solar cells, owing to the possibility of tuning the band edge energy levels through varying the width and the type of edge functionalization. By using the density functional theory (DFT) method, the electronic structures of H or F edge functionalized armchair type GNRs on MAPbI3(001) are calculated. It is shown that the electronic structure of H-or F-passivated GNRs is almost undisrupted by the non-covalent interaction with the PbI2 surface layer of MAPbI3(001), thereby one can tune the width and edge chemistry of GNRs to enhance the carrier extraction or blocking. Especially all H-GNRs five to ten carbon atoms wide exhibit good matching for hole extraction, while F-GNRs require a specific width for electron extraction. Exploiting the unzipping synthesis of carbon nanotubes in the solution phase, our result provides a facile strategy for efficient carrier extraction.
Bibliographical noteFunding Information:
This work was supported by the National Research Foundation of Korea (2018R1D1A1B07045983, 2019R1A4A1029237). Computation was supported by KISTI (KSC-2019-CRE-0221). This work was supported by the UNIST Basic Science Institute Research Fund (1.190129) of UNIST (Ulsan National Institute of Science & Technology).
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry