Air-Stability
and Carrier Type in Conductive M3(Hexaaminobenzene)2, (M = Co, Ni, Cu)
Posted on 2020-06-11 - 15:07
Herein, we investigate the effects
of changing the metal ions in
the M-HAB system, with HAB = hexaaminobenzene ligands and M = Co,
Ni, Cu. The phyiscal characteristics of this MOF family are insensitive
to changes in the metal cation, which enables systematic evaluation
of the effect of metal cation identity on electrical transport properties.
We observe that the metal ion profoundly influences the electrical
conductivity and dominant carrier type in the resulting MOF and the
air-stability thereof. Cu-HAB and Co-HAB are determined to exhibit
n-type conduction under both ambient and nitrogen conditions; Ni-HAB
is found to be ambipolar, with its dominant carrier type dramatically
affected by the environment. We examine these results through calculation
of the band structure, the partial density of states, and charge transfer
analysis. Unlike traditional conductive organic materials, we find
that the air-stability is not well predicted by the LUMO level of
these n-type MOFs but instead is additionally dependent on the occupancy
and orientation of the metal ion’s d-orbitals
and the resulting interaction between the metal ion and ligand. This
study provides fundamental insights for rational design of air-stable,
electronically conductive MOFs.
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Hinckley, Allison
C.; Park, Jihye; Gomes, Joseph; Carlson, Evan; Bao, Zhenan (2020). Air-Stability
and Carrier Type in Conductive M3(Hexaaminobenzene)2, (M = Co, Ni, Cu). ACS Publications. Collection. https://doi.org/10.1021/jacs.0c03500
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AUTHORS (5)
AH
Allison
C. Hinckley
JP
Jihye Park
JG
Joseph Gomes
EC
Evan Carlson
ZB
Zhenan Bao