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

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          Abstract

          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 (C 6H 10N 2)[CuCl 4] 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 CuCl 4 to [C 6H 10N 2] 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.

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          A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

          The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional coordination numbers (CN). They are used to interpolate between dispersion coefficients of atoms in different chemical environments. The method only requires adjustment of two global parameters for each density functional, is asymptotically exact for a gas of weakly interacting neutral atoms, and easily allows the computation of atomic forces. Three-body nonadditivity terms are considered. The method has been assessed on standard benchmark sets for inter- and intramolecular noncovalent interactions with a particular emphasis on a consistent description of light and heavy element systems. The mean absolute deviations for the S22 benchmark set of noncovalent interactions for 11 standard density functionals decrease by 15%-40% compared to the previous (already accurate) DFT-D version. Spectacular improvements are found for a tripeptide-folding model and all tested metallic systems. The rectification of the long-range behavior and the use of more accurate C(6) coefficients also lead to a much better description of large (infinite) systems as shown for graphene sheets and the adsorption of benzene on an Ag(111) surface. For graphene it is found that the inclusion of three-body terms substantially (by about 10%) weakens the interlayer binding. We propose the revised DFT-D method as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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            Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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              Multiwfn: a multifunctional wavefunction analyzer.

              Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com. Copyright © 2011 Wiley Periodicals, Inc.
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                Author and article information

                Journal
                ACS Omega
                ACS Omega
                ao
                acsodf
                ACS Omega
                American Chemical Society
                2470-1343
                25 June 2024
                09 July 2024
                : 9
                : 27
                : 29263-29273
                Affiliations
                []Laboratory of Automatic, Electrical Systems and Environment (LAESE), The National Engineering School of Monastir (ENIM), University of Monastir , Av. Ibn El Jazzar Skanes, 5019 Monastir, Tunisia
                []Laboratory Physico Chemistry of the Solid State, Department of Chemistry, Faculty of Sciences, University of Sfax , BP 1171, Sfax 3000, Tunisia
                [§ ]University of Monastir , Preparatory Institute for Engineering Studies of Monastir, 5019 Monastir, Tunisia
                []Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Sciences of Monastir , Avenue of Environment, 5000 Monastir, Tunisia
                []Department of Chemistry, Physical Chemistry Group, Lorestan University , Khorramabad 6815144316, Iran
                [# ]Department of Electronic Engineering, University of Rome Tor Vergata , 00133 Rome, Italy
                []Laboratory of Technology and Solid Properties (LTPS), Abdelhamid Ibn Badis University of Mostaganem , BP 227 Mostaganem 27000, Algeria
                []Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e Scienze della Terra, Università di Messina , Viale Ferdinando Stagno D’Alcontres n°31, S. Agata, 98166, Messina, Italy
                []Laboratory of Physico-Chemistry of Materials (LR01ES19), Faculty of Sciences, University of Monastir , Avenue of the Environment, 5019 Monastir, Tunisia
                Author notes
                Author information
                https://orcid.org/0000-0002-9224-5851
                Article
                10.1021/acsomega.4c00190
                11238307
                b46cd802-9398-4d5a-a524-def823b63564
                © 2024 The Authors. Published by American Chemical Society

                Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works ( https://creativecommons.org/licenses/by-nc-nd/4.0/).

                History
                : 06 January 2024
                : 30 May 2024
                : 07 April 2024
                Funding
                Funded by: American Chemical Society, doi 10.13039/100005300;
                Award ID: NA
                Funded by: Ministry of Higher Education and Scientific Research, Tunisia, doi NA;
                Award ID: NA
                Categories
                Article
                Custom metadata
                ao4c00190
                ao4c00190

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