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.

Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ / Solano, F.; Inaudi, P.; Chiesa, M.; Kociok-Kohn, G.; Salvadori, E.; Da Como, E.; Vanossi, D.; Malandrino, M.; Carmieli, R.; Giacomino, A.; Fontanesi, C.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 125:16(2021), pp. 8677-8683. [10.1021/acs.jpcc.1c00020]

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

Vanossi D.;Fontanesi C.
2021

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.
2021
125
16
8677
8683
Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ / Solano, F.; Inaudi, P.; Chiesa, M.; Kociok-Kohn, G.; Salvadori, E.; Da Como, E.; Vanossi, D.; Malandrino, M.; Carmieli, R.; Giacomino, A.; Fontanesi, C.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 125:16(2021), pp. 8677-8683. [10.1021/acs.jpcc.1c00020]
Solano, F.; Inaudi, P.; Chiesa, M.; Kociok-Kohn, G.; Salvadori, E.; Da Como, E.; Vanossi, D.; Malandrino, M.; Carmieli, R.; Giacomino, A.; Fontanesi, C.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1247636
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