Abstract
On the basis of first-principle calculations, we have studied the electronic and magnetic properties of a series of one-dimensional metal–organic frameworks (MOFs), labeled as MIT. These are coordinative assembly of first-row transition metals (M = Cr, Mn, Fe, and Co) and bis(iminothiolato) ligand (IT). Our calculation reveals that these MOFs are direct band gap semiconductors; specially, MnIT and FeIT are bipolar magnetic semiconductors having a ferromagnetic ground state. The trans-diradical electronic configuration and strong orbital hybridization lead to a robust bipolar magnetic semiconductor property against substituent effect and influence of an external transverse electric field. However, reversible spin polarization is obtained by simply applying bias voltage. Thus, our study paves the way for applying these 1D MOFs as bipolar magnetic spintronics materials.
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