Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake. Combined experimental and theoretical investigations

To date, the direct synthesis of conductive metal–organic frameworks (C-MOFs) has been a very challenging task, which limits the applications of MOF materials in the field of electronics. In this study, we have incorporated the guest molecule (iodine) into the micropores of an indium-based MOF, which resulted in an enhancement of electrical conductivity by about a thousandfold. Optical band gap energy was lowered by ∼58% through this I2 uptake process. Combined experimental and theoretical studies confirmed the presence of I2 molecules inside the pore. DFT calculations showed that the dispersive interactions between thiophenedicarboxylate linkers and I2 facilitate to hold the I2 unit inside the cavity and give higher binding energy, which give rise to a new pathway for charge transport.