Molecular Boolean logic gates based on spin caloritronic transport properties of planar four-coordinate Fe complex-based molecular devices

Based on density functional theory and non-equilibrium Green's function technique, we design planar four-coordinate Fe complexes-based molecular spin caloritronic devices with carbon nanotube bridges and electrodes, and investigate their spin caloritronic transport properties. The results show the thermally-driven spin currents are strongly dependent on the external magnetic field modulation. The underlying mechanisms are elucidated by Fermi-Dirac distribution function, spin-resolved transmission spectra, current spectra, spatial distributions of molecular projected self-consistent Hamiltonian orbitals. On the basis of these interesting spin caloritronic transport properties, we further propose the thermal spin molecular Boolean logic gates, such as AND, NOT, XOR and OR.