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

Metal organic frameworks (MOFs) have recently attracted great attention 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-principles calculations and band theory, we explore two effects on the TE transport properties: 1) structural topology and 2) redox matching between the metal and coordinated atoms. The results provide fundamental guidance for optimizing electronic charge transport of existing MOFs, and for designing yet-to-be-discovered conductive MOFs for thermoelectric applications.