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

Anjan Kumar; M I Sayyed; Diego Punina; Eugenia Naranjo; Edwin Jácome; Maha Khalid Abdulameer; Hamza Jasim Albazoni; Zahra Shariatinia

doi:10.1039/d3ra05438a

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

RSC Adv. 2023 Oct 4;13(42):29163-29173. doi: 10.1039/d3ra05438a.

Authors

Anjan Kumar¹, M I Sayyed^{2

3}, Diego Punina⁴, Eugenia Naranjo⁵, Edwin Jácome⁶, Maha Khalid Abdulameer⁷, Hamza Jasim Albazoni⁸, Zahra Shariatinia⁹

Affiliations

¹ Department of Electronics and Communication Engineering, GLA University Mathura-281406 India.
² Department of Physics, Faculty of Science, Isra University Amman 11622 Jordan.
³ Department of Nuclear Medicine Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman bin Faisal University (IAU) PO Box 1982 Dammam 31441 Saudi Arabia.
⁴ Facultad de Ciencias de la Ingeniería, Carrera Ingeniería Mecánica, Universidad Técnica Estatal de Quevedo (UTEQ) Quevedo Ecuador.
⁵ Facultad Mecánica, Escuela Superior Politécnica de Chimborazo (ESPOCH) Riobamba 060155 Ecuador.
⁶ Facultad de Mecánica, Escuela Superior Politécnica de Chimborazo (ESPOCH) Riobamba 060155 Ecuador.
⁷ Department of Radiology & Sonar Techniques, Al-Noor University College Nineveh Iraq maha.khalid@alnoor.edu.iq.
⁸ College of Nursing, National University of Science and Technology Dhi Qar Iraq.
⁹ Department of Chemistry, Tehran Polytechnic, Amirkabir University of Technology P.O. Box: 15875-4413 Tehran Iran.

Abstract

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 MAPbI₃ PSCs. GQD-COOH and GQD-COOCH₃ were identified as the most suitable HTMs due to their high solubility, small λ_h, and appropriate performance.