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      Fluorination and chlorination effects on the charge transport properties of the IDIC non-fullerene acceptor: an ab-initio investigation★


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          Fused-ring electron acceptors end-capped with electron withdrawing groups have contributed to the ever-increasing power conversion efficiency of organic solar cells. Adding π-extensions and halogenating the end groups are two popular strategies to boost performance even further. In this work, a typical non-fullerene acceptor molecule, IDIC, is used as a model system for investigating the impact of the halogenation approach at the molecular level. The two end groups are substituted by fluorinated and chlorinated counterparts and their electronic and optical properties are systematically probed using ab-initio calculations. In gas phase, halogenation lowers the HOMO and LUMO energy levels and narrows the energy gap, especially for the chlorinated compound. Moreover, chlorinated IDIC exhibits the largest redshift and the smallest reorganization energy. Finally, crystal structures of the three compounds are constructed, revealing an improved transfer integral and transfer rate for the halogenated variants. Specifically, the chlorination strategy leads to an increase of 60% in transfer rate, compared to halogen-free IDIC.

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              QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

              QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

                Author and article information

                EPJ Photovoltaics
                EPJ Photovolt.
                EDP Sciences
                28 June 2022
                28 June 2022
                : 13
                : ( publisher-idID: epjpv/2022/01 )
                : 15
                Department of Materials Science and Engineering, University of Ioannina, , POB 1186, 45110 Ioannina, Greece,
                Author notes
                © M. Andrea et al., Published by EDP Sciences, 2022

                This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( https://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

                : 15 October 2021
                : 5 April 2022
                : 20 April 2022
                Page count
                Figures: 8, Tables: 5, Equations: 10, References: 63, Pages: 10
                Regular Article
                Custom metadata
                EPJ Photovoltaics 13, 15 (2022)

                Sustainable & Green chemistry,Materials technology,Semiconductors,Materials for energy,Technical & Applied physics,Renewable energy
                halogenation,charge transport,non-fullerene acceptors,Organic photovoltaics,IDIC


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