Spin filtering and magnetoresistance effects in a dithiane ultra-short single-molecule insulator

Dithiane is an ultra-short single-molecule insulator which has been confirmed in a recent experimental study [B. Zhang, M. H. Garner, L. Li, L. M. Campos, G. C. Solomon and L. Venkataraman, Chem. Sci., 2021, 12, 10299-10305]. In this work, we investigate the spin-dependent transport properties of dithiane sandwiched between conventional ferromagnetic electrodes using nonequilibrium Green's functions in combination with density functional theory. Here we explore the spin-transport properties of dithiane connected to two different ferromagnetic electrodes, namely, Ni and Co electrodes. An obvious spin-filtering effect can be observed when dithiane is coupled to Ni or Co electrodes. Moreover, it is found that the magnetoresistance (MR) effect strongly depends on the type of ferromagnetic electrodes, and a relatively high MR ratio is only observed in dithiane bonded to Co electrodes. The mechanisms for spin-filtering and MR effects in dithiane-based magnetic molecular junctions are also explained.