Spin transport through a junction entirely consisting of molecules from first principles

Abstract

Using first-principles calculations based on density functional theory combined with the nonequilibrium Green's function formalism, we studied the spin transport through a single molecular junction which consists of a single 1,4-benzenedithiolate (BDT) molecule and two ferromagnetic electrodes [(Ge5)Fe]∞. A large magnetoresistance ratio (MR) of 21100% was found in the [(Ge5)Fe]∞-BDT-[(Ge5)Fe]∞ molecular junction at small bias voltage, and the MR value decreased with the increase in the applied bias voltage. For the parallel magnetization configuration, the molecular junction showed outstanding spin injection effects. Negative differential resistance was observed for the antiparallel magnetization configuration. Spin dependent transmission spectra at different bias voltages were used to explain the calculated results.

Spin Polarized Electronic Transport and Photocurrent in Chiral Methionine Molecule via Magnetic Tunnel Junction Model from First Principles

“…According to the previous theoretical studies, T ↑ ( E F ) and T ↓ ( E F ) of mirror‐symmetric devices are consistent in APC state, which shows a zero SIE. [ 54,55 ] Here, SIE in APC state is not zero since R,S‐MET molecules are not mirror‐symmetric.…”

Large Magnetoresistance in Fe3O4/4,4′-Bipyridine/Fe3O4 Organic Magnetic Tunnel Junctions

“…Furthermore, recent calculations on [(Ge 5 )Fe] ∞ -BDT-[(Ge 5 )-Fe] ∞ molecular junctions showed that the highest MR ratio can reach 21100%. 52 However, a highly spin-polarized current is lacking when the magnetization configuration changes. The OMTJs present here show that, in addition to the extremely large TMR value, a perfect spin-filter effect can be obtained independent of the contact geometry and magnetization configuration.…”

“…From an applicable point of view, more comprehensive studies such as the effects of structural defects and surface disorder are necessary in future work. Furthermore, recent calculations on [(Ge 5 )­Fe] ∞ -BDT-[(Ge 5 )­Fe] ∞ molecular junctions showed that the highest MR ratio can reach 21100% . However, a highly spin-polarized current is lacking when the magnetization configuration changes.…”

Synergistic Effect of Hydrogen and Strain on Electronic Properties of the p-Cr2O3/n-Fe2O3 Interface

“…We used 3 × 3 × 1 k -point grids in the Brillouin zone (BZ) for structural calculations and denser 5 × 5 × 1 k -point grids for density of states calculations. Transport properties were calculated by the non-equilibrium Green’s function method with density functional theory (NEGF-DFT) performed in the Nanodcal package. , The double-zeta polarized (DZP) atomic orbital basis set and the local density approximation functional were used in the transport calculations. , The k -points of 5 × 5 × 1 were used in the transport calculations. The NEGF-DFT self-consistent calculation was performed until the Hamiltonian was converged to 10 –4 eV.…”

“…40,41 The double-zeta polarized (DZP) atomic orbital basis set and the local density approximation functional were used in the transport calculations. 42,43 The k-points of 5 × 5 × 1 were used in the transport calculations. The NEGF-DFT selfconsistent calculation was performed until the Hamiltonian was converged to 10 −4 eV.…”