Hu Gui-Chao

Effect of interfacial coupling on rectification in organic spin rectifiers

The effect of interfacial coupling on rectification in an organic co-oligomer spin diode is investigated theoretically by considering spin-independent and spin-resolved couplings respectively. In the case of spin-independent coupling, an optimal interfacial coupling strength with a significant enhanced rectification ratio is found, whose value depends on the structural asymmetry of the molecule. In the case of spin-resolved coupling, we found that only the variation of the interfacial coupling with specific spin is effective to modulate the rectification, which is due to the spin-filtering property of the central asymmetric magnetic molecule. A transition of the spin-current rectification between parallel spin-current rectification and antiparallel spin-current rectification may be observed with the variation of the spin-resolved interfacial coupling. The interfacial effect on rectification is further analyzed from the spin-dependent transmission spectrum at different biases.

Spin Polarization Properties of Na Doped Meridianal Tris(8-Hydroxyquinoline) Aluminum Studied by First Principles Calculations

We theoretically investigate the electronic structure and spin polarization properties of Na-doped meridianal tris(8-hydroxyquinoline) aluminum (Alq3) by first principles calculations. It is found that the spin density is distributed mainly in the Alq3 part in the Alq3:Na complex. Electron charge transfer takes place from the Na atom to the Alq3 molecule, which induces asymmetric changing of the molecule bond lengths, thus the spin density distribution becomes asymmetric. Spin polarization of the complex originates from the preferable filling of the spin-split nitrogen and carbon p-orbitals because of the different bond length changes of the Alq3 molecule upon Na doping.

Spin-excited states and rectification in an organic spin rectifier

Spin-excited states in an asymmetric magnetic organic co-oligomer diode are investigated theoretically. The results demonstrate that the structural asymmetry of the co-oligomer is modulated by the spin-excited states, which is embodied in the wave functions of the eigenstates as well as the spin density wave. By calculating the transport property, a robust spin-current rectification concomitant with a charge-current rectification is observed in all spin-excited states. However, the current through the diode is suppressed distinctly by the spin-excited states, while the rectification ratios may be reduced or enhanced depending on the bias and the excited spins. The intrinsic mechanism is analyzed from the spin-dependent transmission combined with the change of molecular eigenstates under bias. Finally, the temperature-induced spin excitation is simulated. Significant rectification behavior is obtained even at room temperature.

The effects of electric and magnetic fields on the current spin polarization and magnetoresistance in a ferromagnetic/organic semiconductor/ferromagnetic (FM/OSC/FM) system

From experimental results of spin polarized injection and transport in organic semiconductors (OSCs), we theoretically study the current spin polarization and magnetoresistance under an electric and a magnetic field in a ferromagnetic/organic semiconductor/ferromagnetic (FM/OSC/FM) sandwich structure according to the spin drift-diffusion theory and Ohms law. From the calculations, it is found that the interfacial current spin polarization is enhanced by several orders of magnitude through tuning the magnetic and electric fields by taking into account the specific characteristics of OSC. Furthermore, the effects of the electric and magnetic fields on the magnetoresistance are also discussed in the sandwich structure.

Ground state and polaron and bipolaron excited states in polydiacetylene

The electronic properties of ground state and charged excited states of non-degenerate polydiacetylene were investigated by means of a tight-binding model. The parameters of the model were obtained by comparison of the experimental and other theoretical results. It was found that there is a stable dimerized structure of polydiacetylene in ground state and the doping induces the nonlinear excitations, such as polarons and bipolarons. In order to compare the stability of polaron and bipolaron, the creation energy and binding energy were separately defined. By neglecting the electron-electron Coulomb interaction, a bipolaron is more stable than two independent polarons.

Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction

Based on nonequilibrium Greens function and first-principles calculations, we investigate the change in molecular conductance caused by different adsorption sites with the presence of additional Au atom around the metal-molecule contact in the system that benzene sandwiched between two Au(111) leads. The motivation is the variable situations that may arise in break junction experiments. Numerical results show that the enhancement of conductance induced by the presence of additional Au is dependent on the adsorption sites of anchoring atom. When molecule is located on top site with the presence of additional Au atoms, it can increase molecular conductance remarkably and present negative differential resistance under applied bias which cannot be found in bridge and hollow sites. Furthermore, the effects of different distance between additional Au and sulfur atoms in these three adsorption sites are also discussed.

The effect of dimerization on the magnetoresistance in organic spin valves

The effect of lattice dimerization on the magnetoresistance (MR) in organic spin valves is investigated based on the Su—Schrieffer—Heeger (SSH) model and the Greens function method. By comparing with the results for a uniform chain, we find that the dimerization of the molecular chain modifies the monotonic dependence of the MR on the bias to an oscillatory one. A sign inversion of the MR is observed when the amplitude of the dimerization is adjusted. The results also show that at a low bias, the MR through a dimerized chain decreases with the increasing bias as well as the increasing chain length, which is consistent with the experimental reports. A further understanding can be achieved by analyzing the electronic states and the spin-dependent transmission spectrum with the parallel and antiparallel magnetization orientations of the two ferromagnetic electrodes.

Dynamical study on charge injection and transport in a metal/polythiophene/metal structure

The dynamical process of charge injection from metal electrode to a nondegenerate polymer in a metal/polythiophene (PT)/metal structure has been investigated by using a nonadiabatic dynamic approach. It is found that the injected charges form wave packets due to the strong electron-lattice interaction in PT. We demonstrate that the dynamical formation of the wave packet sensitively depends on the strength of applied voltage, the electric field, and the contact between PT and electrode. At a strength of the electric field more than 3.0 × 104 V/cm, the carriers can be ejected from the PT into the right electrode. At an electric field more than 3.0 × 105 V/cm, the wave packet cannot form while it moves rapidly to the right PT/metal interface. It is shown that the ejected quantity of charge is noninteger.