For electrochemical device applications, metal organic frameworks (MOFs) must exhibit suitable conduction properties. To this end, we performed computational study of charge transfer in MOFs consisting of hexa-ZrIV nodes and tetratopic linkers derived from tetraphenyl benzene 1, tetraphenyl pyrine 2 and tetraphenyl porphyrin 3. In addition to intrinsic charge transport in different solvent media, we considered band-alignment, optical absorption and energy transport properties in these materials. MOF-1 has high intrinsic charge transport properties albeit improper band alignment for charge injection and for stability in polar solvents. MOF-2 and MOF-3 are most appropriate for device applications exhibiting hole and electron transport properties, respectively. Our early experimental work on these materials agrees with the computational results. Based on this systematic analysis, we draw general guidelines for linker design to construct conducting MOFs in future.

Conducting metal organic frameworks (MOFs) for electrochemical device applications

249th National Meeting (2015)

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