Theoretical design of thermal spin molecular logic gates by using a combinational molecular junction

Based on the density functional theory combined with the nonequilibrium Green function methodology,we have studied the thermally-driven spin-dependent transport properties of a combinational molecular junction consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule,with single-walled carbon nanotube bridge and electrode.Our results show that the magnetic field and light can effectively regulate the thermallydriven spin-dependent currents.Perfect thermal spin-filtering effect and good thermal switching effect are realized.The results are explained by the Fermi-Dirac distribution function,the spin-resolved transmission spectra,the spatial distribution of molecular projected self-consistent Hamiltonian orbitals,and the spin-resolved current spectra.On the basis of these thermally-driven spin-dependent transport properties,we have further designed three basic thermal spin molecular AND,OR,and NOT gates.