Molecular discovery of half-metallic one-dimensional metal-organic framework

Abstract

The metal-organic framework (MOF) is a large family of nanomaterials with tunable structural and electronic properties. Discovering half-metallic MOF can broaden the selection pool of half-metals for specific applications in the areas of electronics and catalysis. In this study, seven one-dimensional first-row transition metal-dithiolene MOFs have been systematically investigated using the first-principles density functional theory method. Our theoretical outcomes reveal that the electrical conductivities of these MOFs are determined by the electronic configurations of the metal cations. They can change from a semiconductor to a half-metal and further to a metal as the atomic number increases. Among all MOFs we considered, Cr(III)/Mn(III)/Fe(III)/Co(III)-dithiolene MOFs are promising candidates for spintronic applications.