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Título

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

AutorCastagnetti, Nicola; Masino, Matteo; Rizzoli, Corrado; Girlando, Alberto; Rovira, Concepció
Palabras claveFerroelectricity
Semiconductors
1-dimensional systems
Charge-transfer insulators
Crystal structures
Organic compounds
Hubbard modelInfrared spectroscopy
Quantum chemistry methods
Raman spectroscopy
Reflectivity
Fecha de publicación15-feb-2018
EditorAmerican Physical Society
CitaciónPhysical Review Materials 2(2): 024602 (2018)
ResumenWe 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.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevMaterials.2.024602
URIhttp://hdl.handle.net/10261/165416
ISSN2475-9953
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