We report extensive structural and spectroscopic characterization of four mixed stack charge-transfer (ms-CT) crystals formed by the electron donor 3,3',5,5'-tetramethylbenzidine (TMB) with Chloranil (CA), Bromanil (BA), 2,5-difluoro-tetracyanoquinodimethane (TCNQF(2)), and tetrafluoro-tetracyanoquinodimethane (TCNQF(4)). Together with the separately studied TMB-TCNQ [Phys. Rev. B 95, 024101 (2017)] the TMB-acceptor series spans 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 allow us to get insight into the factors determining the degree of CT and other relevant physical properties.
Mixed stack charge transfer crystals: Crossing the neutral-ionic borderline by chemical substitution / :castagnetti, N; Masino, M; Rizzoli, C; Girlando, A; Rovira, C. - In: PHYSICAL REVIEW MATERIALS. - ISSN 2475-9953. - 2:2(2018). [10.1103/PhysRevMaterials.2.024602]
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