Bis(iminothiolato)-Based One Dimensional Metal-Organic Framework: Robust Bipolar Magnetic Semiconductor with Reversal of Spin-Polarization

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 semiconductor, specially, MnIT and FeIT are bipolar magnetic semiconductor having ferromagnetic ground state. The trans-diradical electronic configuration and strong orbital hybridization leads to robust BMS property against substituent effect and influence of 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 material.