Bis(dithioline)-Based Metal–Organic Frameworks with Superior Electronic and Magnetic Properties: Spin Frustration to Spintronics and Gas Sensing

Inspired by recent experimental synthesis of two-dimensional cobalt bis(dithioline) (CoBHT) metal–organic surface (J. Am. Chem. Soc., 2015, 137, 118–121), herein, using first principle calculations, we have investigated the electronic and magnetic properties of two-dimensional BHT-based metal (M = Co, Fe, Mn, Cr)-organic frameworks (MBHT). Our detailed theoretical calculations predict that CoBHT, FeBHT, and MnBHT are planar ferromagnetic (FM) half-metals, whereas CrBHT is planar spin-frustrated kagome lattice antiferromagnetic (AFM) semimetal, a new state of matter referred as spin-liquid. These planar ferromagnetic half-metal materials are promising candidates for spintronic devices. Further, polluting gas such as CO can be detected by these MOFs as there is remarkable variation of electronic and magnetic properties after gas adsorption. Interestingly, these properties have been found to be a function of coordination environment of central metal atom, which is actually a coordinatively unsaturated (CUS) ...

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