Mohamed J. Saadh, Juan José Flores, Ghassan Ali Dayeh, Anupam Yadav, Nada Othman Kattab, Noor Abd Alkhudhur Salman, Rahadian Zainul, Mohamed Abbas, Shatrudhan Pandey
First-principles density functional theory (DFT) was adopted for investigating the influence of adatoms (S, Si, Al) upon the graphene quantum dot functionalized with the carboxyl group (CO2H-GQD) in order to find novel materials due to unique optical (redshift) and electronic (lower bandgap) properties for utilization in quantum dot solar cells (QDSCs). For the sake of examining the alteration in the electronic attributes due to the insertion of adatoms, the bandgaps, the LUMO and the HOMO were examined using the density functional B3LYP and the basis set 6-31G. For the sake of examining the charge separation and electron injection in the un-doped and doped CO2H-GQD, we scrutinized the charge transport, molecular electrostatic potential (MESP) and the binding mechanism. The optical attributes demonstrated a broad spectrum in the visible range favorable towards harvesting solar light. We also investigated the parameters of solar cells such as efficiency (η), short circuit current density (Jsc), fill factor (FF), open circuit voltage (Voc) in order for the sake of examining the use of adatom-doped CO2H-GQD in QDSCs. There was an increase in the efficiency of S-doped, Si-doped, and Al-doped CO2H-GQD. Doping the CO2H-GQD led to the maximum efficiency since electron donating nature was more, thereby injecting more electrons in the surface of TiO2. The results demonstrated that such GQD-based sensitizers can be used effectively in QDSCs. © 2024 Elsevier B.V.
Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan; Universidad Nacional de Chimborazo, Chimborazo, Riobamba, 060106, Ecuador; Department of Medical Laboratory Technology, University of Imam Jaafer Al-sadiq, Iraq; Department of Computer Engineering and Application, GLA University, Mathura, 281406, India; Department of Radiology & Sonar Techniques, Al-Noor University College, Nineveh, Iraq; College of Dentistry, National University of Science and Technology, Dhi Qar, Iraq; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Electrical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Department of Production and Industrial Engineering, Birla Institute of Technology, Mesra, Ranchi, 835215, India
