Spin filtering effect in colorimetric chemosensor L-based molecular devices modulated with different transition metal ions

Based on the density functional theory in conjunction with the non-equilibrium Green's function formalism, we explore the effect of transition metal (Mn, Fe, Co, Ni) ions on the magnetic transport properties of a new synthesized colorimetric chemosensor L. The calculated results show that only Mn-L can present high-efficiency spin filtering effect, even at room temperature. The underlying mechanism is explained by the spin-resolved electron occupation number, transmission spectra, molecular projected self-consistent Hamiltonian orbitals and their spatial distribution.