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...

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Bibliographic Details
Published in:RSC advances 2023-10, Vol.13 (42), p.29163-29173
Main Authors: Kumar, Anjan, Sayyed, M. I, Punina, Diego, Naranjo, Eugenia, Jácome, Edwin, Abdulameer, Maha Khalid, Albazoni, Hamza Jasim, Shariatinia, Zahra
Format: Article
Language:English
Subjects:
Chemistry
Excitons
Graphene
Hole mobility
Open circuit voltage
Perovskites
Photovoltaic cells
Quantum dots
Solar cells
Solubility
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Summary: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 ( E b ), hole reorganization energy ( λ h ), 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 MAPbI 3 PSCs. GQD-COOH and GQD-COOCH 3 were identified as the most suitable HTMs due to their high solubility, small λ h , and appropriate performance. 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).
ISSN:2046-2069
2046-2069
DOI:10.1039/d3ra05438a