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Mixed stack charge transfer crystals: Crossing the neutral-ionic borderline by chemical substitution

AuthorsCastagnetti, Nicola; Masino, Matteo; Rizzoli, Corrado; Girlando, Alberto; Rovira, Concepció
1-dimensional systems
Charge-transfer insulators
Crystal structures
Organic compounds
Hubbard modelInfrared spectroscopy
Quantum chemistry methods
Raman spectroscopy
Issue Date15-Feb-2018
PublisherAmerican Physical Society
CitationPhysical Review Materials 2(2): 024602 (2018)
AbstractWe report extensive structural and spectroscopic characterization of four mixed stack chargetransfer (ms-CT) crystals formed by the electron donor 3,3',5,5'-tetramethylbenzidine (TMB) with Chloranil (CA), Bromanil (BA), 2,5-di uoro-tetracyanoquinodimethane (TCNQF2) and tetra uorotetracyanoquinodimethane (TCNQF4). Together with the separately studied TMB-TCNQ [Phys. Rev. B 95, 024101 (2017)] the TMB-acceptor series span a wide range of degree of CT, from about 0.14 to 0.91, crossing the neutral-ionic interface, yet retaining similar packing and donor-acceptor CT integrals. First principle calculations of key phenomenological parameters allows us to get insight into the factors determining the degree of CT and other relevant physical properties.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevMaterials.2.024602
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