Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ

Federica Solano; Paolo Inaudi; Mario Chiesa; Gabriele Kociok-Köhn; Enrico Salvadori; Enrico Da Como; Davide Vanossi; Mery Malandrino; Raanan Carmieli; Agnese Giacomino; Claudio Fontanesi

doi:10.1021/acs.jpcc.1c00020

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Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ

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Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ

Federica Solano, Paolo Inaudi, Mario Chiesa, Gabriele Kociok-Köhn, Enrico Salvadori, Enrico Da Como, Davide Vanossi, Mery Malandrino, Raanan Carmieli, Agnese Giacomino, …

Journal of physical chemistry. C, Vol.125(16), pp.8677-8683

29/Apr/2021

DOI: https://doi.org/10.1021/acs.jpcc.1c00020

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Abstract

Charge-transfer crystals exhibit unique electronic and magnetic properties with interesting applications. The charge-transfer single crystal formed by dibenzotetrathiafulvalene (DBTTF) together with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) presents a long-range ordered supramolecular structure of segregated stacks, with a unitary degree of charge transfer. Thus, the crystal structure is composed of dimerized radical molecules with unpaired electrons. The energy levels and the spin degrees of freedom of this material were investigated by solid-state electrochemistry and electron paramagnetic resonance (EPR) spectroscopy. The electrochemical data, supported by density functional theory calculations, show how this organic Mott insulator has an electronic gap in the range of hundreds of meV. EPR experiments show the presence of a ground-state S = 1 triplet spin state along with localized S = 1/2 spins. The calculations also predict a ground-state triplet configuration, with the singlet configuration at 170 meV higher energy. DBTTF/F4TCNQ seems to be a candidate material for organic electronic and spintronic applications.

C: Spectroscopy and Dynamics of Nano, Hybrid, and Low-Dimensional Materials

Details

Title: Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ
Creators: Federica Solano - University of Turin
Paolo Inaudi - University of Turin
Mario Chiesa - University of Turin
Gabriele Kociok-Köhn - University of Bath
Enrico Salvadori - University of Turin
Enrico Da Como (Corresponding Author) - University of Bath
Davide Vanossi - University of Modena and Reggio Emilia
Mery Malandrino - University of Turin
Raanan Carmieli - Department of Chemical Research Support
Agnese Giacomino (Corresponding Author) - University of Turin
Claudio Fontanesi - University of Modena and Reggio Emilia
Resource Type: Journal article
Publication Details: Journal of physical chemistry. C, Vol.125(16), pp.8677-8683; 29/Apr/2021
Number of pages: 7
Publisher: American Chemical Society
Language: English
DOI: https://doi.org/10.1021/acs.jpcc.1c00020
Grant note: NA
Record Identifier: 993273820003596

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