DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

• Published in: ACS omega Vol. 9; no. 27; pp. 29263 - 29273
• Main Authors: Chouchen, Bilel, Mhadhbi, Noureddine, Gassoumi, Bouzid, Hamdi, Intissar, Hadi, Hamid, der Maur, Matthias Auf, Chouaih, Abdelkader, Ladhari, Taoufik, Magazù, Salvatore, Naïli, Houcine, Ayachi, Sahbi
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 09.07.2024
• ISSN: 2470-1343; 2470-1343
• DOI: 10.1021/acsomega.4c00190

In this work, we use a combination of dispersion-corrected density functional theory (DFT-D3) and the TiberCAD framework for the first time to investigate a newly designed and synthesized class of (C6H10N2)­[CuCl4] 2D-type perovskite. The inter- and intra-atomic reorganization in the crystal packing and the type of interaction forming in the active area have been discussed via Hirshfeld surface (HS) analyses. A distinct charge transfer from CuCl4 to [C6H10N2] is identified by frontier molecular orbitals (FMOs) and density of states (DOS). This newly designed narrow-band gap small-molecule perovskite, with an energy gap (E g) of 2.11 eV, exhibits a higher fill factor (FF = 81.34%), leading to an open-circuit voltage (V oc) of 1.738 V and a power conversion efficiency (PCE) approaching ∼10.20%. The interaction between a donor (D) and an acceptor (A) results in a charge transfer complex (CT) through the formation of hydrogen bonds (Cl–H), as revealed by QTAIM analysis. These findings were further supported by 2D-LOL and 3D-ELF analyses by visualizing excess electrons surrounding the acceptor entity. Finally, we performed numerical simulations of solar cell structures using TiberCAD software.