Graphene quantum dots (GQD) and edge-functionalized GQDs as hole transport materials in perovskite solar cells for producing renewable energy: a DFT and TD-DFT study.

This study investigated the potential suitability of graphene quantum dots (GQD) and certain edge-functionalized GQDs (GQD-3Xs) as hole transport materials (HTMs) in perovskite solar cells (PSCs). The criteria for appropriate HTMs were evaluated, including solubility, hole mobility, light harvesting efficiency (LHE), exciton binding energy (Eb), hole reorganization energy (λh), hole mobility, and HTM performance. It was found that several of the compounds had higher hole mobility than Spiro-OMeTAD, a commonly used HTM in PSCs. The open circuit voltage and fill factor of the suitable GQD and GQD-3Xs were found to be within appropriate ranges for HTM performance in MAPbI3 PSCs. GQD-COOH and GQD-COOCH3 were identified as the most suitable HTMs due to their high solubility, small λh, and appropriate performance.