Li Zong-Liang

Switching properties of bi-OPE-monothiol molecular junctions: Substituent effects and improvement of open-close ratio

The electronic transport properties of a new kind of molecular switches — bi-OPE-monothiol molecular switches — were studied by applying first-principles calculations and generalized elastic scattering Greens function. The numerical results show that, for a bi-OPE-molecule junction, the offset face-to-face configuration induces more delocalized molecular orbitals, and results in higher conductivity than the parallel face-to-face configuration, so it can be used as a molecular switch. The side substituent groups containing more delocalized electrons can strengthen the intermolecular coupling and raise the conductivities of bi-OPE-monothiol molecular devices. On the basis of the investigations, we find a scheme to enhance the open—close ratios of bimolecular switches.

Influence of external voltage on electronic transport properties of molecular junctions： the nonlinear transport behaviour

The influence of external voltage on the charge transport properties of benzene-1,4-dithiolate molecular junction has been investigated. Variations of the geometric and electronic structures for the molecule caused by the applied voltage are calculated at ab initio level. Based on the numerical results, we find that the energy shift and expansion coefficients in the end-site of the molecule for the frontier molecular orbitals show nearly linear dependence on voltage in the interested voltage interval. The charge transport properties of the molecular junction are then studied by employing the elastic scattering Greens function method. It is shown that the voltage has an obvious effect on the I - V characteristic of the molecular junction, particularly the shape of the conductance curves. The I - V curves are consistent with the experimental measurement quite well.

Semiclassical Ballistic Transport through a Circular Microstructure in Weak Magnetic Fields

We study magneto-transport through a weakly open circular microstructure in the perpendicular weak magnetic fields by a semiclassical approximation within the framework of the Fraunhofer diffraction effect at the lead openings. It is found that the peak positions of the transmission power spectrum can be related to simple trajectories according to classical dynamics. Moreover, we formulate the fluctuations in the transmission amplitude as functions of both the wave number k and the magnetic field B in terms of different classical trajectories, and the Aharonov—Bohm phase of the directed areas enclosed by these trajectories that reflect the quantum interference effect.

Semiclassical approximation for transmission through open Sinai billiards

We use a semiclassical approximation to study the transport through the weakly open chaotic Sinai quantum billiards which can be considered as the schematic of a Sinai mesoscopic device, with the diffractive scatterings at the lead openings taken into account. The conductance of the ballistic microstructure which displays universal fluctuations due to quantum interference of electrons can be calculated by Landauer formula as a function of the electron Fermi wave number, and the transmission amplitude can be expressed as the sum over all classical paths connecting the entrance and the exit leads. For the Sinai billiards, the path sum leads to an excellent numerical agreement between the peak positions of power spectrum of the transmission amplitude and the corresponding lengths of the classical trajectories, which demonstrates a good agreement between the quantum theory and the semiclassical theory.