Tunable Electrical Conductivity of Flexible Metal–Organic Frameworks
journal contributionposted on 2021-12-29, 19:05 authored by Sanggyu Chong, Sven M. J. Rogge, Jihan Kim
We present the computational design of naphthalene diimide (NDI)-containing metal pyrazolate metal–organic frameworks (MOFs) [M(NDIDP), M = Zn, Co, and Fe] judiciously bestowed with both framework flexibility and electrical conductivity. M(NDIDP) MOFs exhibit “wine rack” type flexibility, allowing them to partake in pressure-induced structural transitions at low pressures and room temperature. The MOFs are also equipped with closely packed redox-active NDI moieties, which results in dispersive conduction band minima for efficient charge transport and conductivity. Remarkably, structural transitions of the designed MOFs are found to facilitate the rearrangement of NDI moieties. As a result, charge transport properties of M(NDIDP) MOFs can be finely tuned, which is evidenced by the gradual shift from one-dimensional to two-dimensional charge transport and up to 7.5-fold reduction in carrier effective mass (2.76m0–0.37m0) when transitioning between different structural configurations. The unprecedented discovery of flexible MOFs with tunable electrical conductivity arising from configuration-dependent charge transport behavior firmly establishes MOFs as versatile candidate materials for multifunctional electronics.
versatile candidate materialsefficient charge transportclosely packed redoxcharge transport propertiescarrier effective massdifferent structural configurationsinduced structural transitions( ndidp ),dimensional charge transportactive ndi moietiestunable electrical conductivitystructural transitions( ndidpndi moietieselectrical conductivityunprecedented discoveryroom temperaturenaphthalene diimidemultifunctional electronicslow pressuresjudiciously bestowedgradual shiftframework flexibilityfold reductionfinely tunedcomputational designalso equipped>< sub