Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies

Metal organic frameworks (MOFs) have recently attracted great attentions for the thermoelectric (TE) applications, owing to their intrinsic low thermal conductivity, but their TE efficiencies are still low due to the poor electronic transport properties. Various synthetic strategies have been designed to optimize the electronic properties of MOFs. Using a series of first principle calculations and band theory, we explore the effect of structural topology and redox matching between the metal and coordinated atoms on the TE transport properties. The presented results provide a fundamental guidance for optimizing electronic charge transport of existing MOFs, and for designing yet to be discovered conductive MOFs for thermoelectric applications.