Coordination-Induced Band Gap Reduction in a Metal-Organic Framework.

ABSTRACT: Herein, we report on the synthesis of a microporous, three-dimensional phosphonate metal-organic framework (MOF) with the composition Cu₃ (H₅ -MTPPA)₂  ⋅ 2 NMP (H₈ -MTPPA=methane tetra-p-phenylphosphonic acid and NMP=N-methyl-2-pyrrolidone). This MOF, termed TUB1, has a unique one-dimensional inorganic building unit composed of square planar and distorted trigonal bipyramidal copper atoms. It possesses a (calculated) BET surface area of 766.2 m² /g after removal of the solvents from the voids. The Tauc plot for TUB1 yields indirect and direct band gaps of 2.4 eV and 2.7 eV, respectively. DFT calculations reveal the existence of two spin-dependent gaps of 2.60 eV and 0.48 eV for the alpha and beta spins, respectively, with the lowest un

SUBMITTER: Peeples CA 

PROVIDER: S-EPMC9303878 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature