Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study.

ABSTRACT: Metal-organic frameworks (MOFs) are a class of nanoporous crystalline materials with very high structural tunability. They possess a very low dielectric permittivity ε_r due to their porosity and hence are favorable for piezoelectric energy harvesting. Even though they have huge potential as piezoelectric materials, a detailed analysis and structure-property relationship of the piezoelectric properties in MOFs are lacking so far. This work focuses on a class of cubic non-centrosymmetric MOFs, namely, zeolitic imidazolate frameworks (ZIFs) to rationalize how the variation of different building blocks of the structure, that is, metal node and linker substituents affect the piezoelectric constants. The piezoelectric tensor for the ZIFs is computed from ab initio theoretical methods.

SUBMITTER: Mula S 

PROVIDER: S-EPMC9674201 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature