Metal-organic frameworks (MOFs) have attracted significant attention in the past two decades due to their diverse physical properties and associated functionalities. Although numerous advances have been made, the acoustic properties of MOFs have attracted very little attention. Here, we systematically investigate the acoustic velocities and impedances of 19 prototypical MOFs via first-principle calculations. Our results demonstrate that these MOFs exhibit a wider range of acoustic velocities, higher anisotropy, and lower acoustic impedances than their inorganic counterparts, which are ascribed to their structural diversity and anisotropy, as well as low densities. In addition, the piezoelectric properties, which are intimately related to the acoustic properties, were calculated for 3 MOFs via density functional perturbation theory, which reveals that MOFs can exhibit significant piezoelectricity due to the ionic contribution. Our work provides a comprehensive study of the fundamental acoustic properties of MOFs, which could stimulate further interest in this new exciting field.
Copyright © 2021 Zhi-Gang Li et al.