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

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.

Synthesis, intermolecular interactions and biological activities of two new organic-inorganic hybrids C6H10N2,2Br and C6H10N2,2Cl·H2O.

A slow evaporation method has permitted the crystallization of two novel crystals of (2-aminomethyl)pyridindiumdihalide C6H10N2,2Br (1) and C6H10N2,2Cl·H2O (2). The structures of the prepared compounds (1) and (2) were elucidated by single-crystal X-ray diffraction which revealed that they crystallize, respectively, with triclinic and monoclinic symmetries. Their crystal packing was stabilized by non-covalent interactions, including N-H⋯Br, C-H⋯Br, N-H⋯Cl, O-H⋯Cl and N-H⋯O hydrogen bonds. 3-D Hirshfeld surface analysis followed by 2-D fingerprint schemes gives insights into the intermolecular interactions in the crystalline structure. Furthermore, the FT-IR spectroscopy of these two compounds was carried out. The synthesized products were also screened for in vitro antioxidant and antimicrobial activities, which reveals their favourable antioxidant activities against 1,1-diphenyl-2-picrylhydrazyl (DPPH) as well as the discolouration of ß-carotene.