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Reverse polarization in polythiophene under an applied electric field has been studied in the framework of the tight-binding model. It is found that the applied electronic field has a great influence on the excited states of polythiophene. The effect of the heteroatoms on the polarization has been calculated and analysed carefully. It is indicated that a reverse polarization of biexcitons in polythiophene will be observed more easily. The heteroatoms increase this reversed polarization strength apparently.

Polaron tunnelling is studied in xPA/nPPP/xPA (PA for polyacetylene and PPP poly (p-phenylene)) triblock copolymer, which has a well–barrier–well structure. An extended tight-binding Hamiltonian including external electric field is adopted. Without electric field, the injected electrons would not extend over the whole copolymer chain but instead be confined in the segments of PA. This is different from the behaviour of the traditional semiconductors. It is found that the polaron can transfer to the potential barrier-PPP segment when the applied electric field reaches a certain value. The critical polaron tunnelling electric fields depend upon the lengths of PPP segments.

A tight-binding calculation to describe the triblock copolymer xPA(polyacetylene)/nPPP (poly(p-phenylene))/yPA or xPPP/nPA/yPPP is presented. The interfacial coupling between homopolymer segments is attributed to the hopping of π-electrons and the coupling of σ-bonds. The dependence of the band gap of triblock copolymers on the interfacial couplings or on the composite segment lengths is studied. The influence of composite segment lengths on the electron density is also studied. For nPPP/xPA/nPPP structures, the band gap varies with PA segment length over a wide range of 1.32-2.74eV. For nPA/xPPP/nPA structures, the band gap is invariant with PPP segment length. It is found that a spontaneous tunnelling phenomenon could take place in nPA/xPPP/nPA structures. Furthermore, the polaron caused by doping an electron into nPA/xPPP/nPA will tend to be confined in one of the well (PA) parts. This kind of confinement may increase the electron-hole recombination probability.

The electronic properties of xPA/nPPP/yPA sandwiched copolymers with a well-barrier-well structure have been studied by using a tight-binding calculation. It was found that the electronic properties of the neutral states of these sandwiched copolymers are sensitive to the constitutions of PPP and PA monomers and the interface coupling between PA and PPP. It is verified that the quantum tunnelling effect will occur at the lowest conductive state of xPA/nPPP/xPA copolymers.

We give a brief introduction to the oxide (ZnO, TiO2, In2O3, SnO2, etc.)-based magnetic semiconductors from fundamental material aspects through fascinating magnetic, transport, and optical properties, particularly at room temperature, to promising device applications. The origin of the observed ferromagnetism is also discussed, with a special focus on first-principles investigations of the exchange interactions between transition metal dopants in oxide-based magnetic semiconductors.

Titanium oxide ceramics doped with niobium is synthesized in reduced atmosphere at 1200 ℃ by conventional solid-state reaction technique. From their crystal structures determined by the powder X-ray diffraction(XRD), the samples have multiple-phase with low Nb concentration, but they have single tetragonal rutile phase when Nb content is larger than 0.02. The electrical conductivities, the Seebeck coefficients and the thermal conductivities of the samples with single phase are measured at a temperature range between room temperature and 900 K. The electrical conductivity and the Seebeck coefficient show non-metallic behaviors. According to the fitting, it is found that the samples show thermal-activation mechanism at low temperatures and small-polaron hopping conduction mechanism at high temperatures. Moreover, the analyses of XRD, electrical conductivity and Seebeck coefficient show that the concentration of oxygen vacancy decreases with Nb content increasing. Thermal conductivity decreases with temperature increasing, dominating by lattice thermal conductivity. In the measurement region, the figure of merit (ZT) reaches a highest value of 0.19 at 873 K in the Ti0.98Nb0.02O2- sample.

Zn1−xFexO inhomogeneous oxide magnetic semiconductor films with high Fe concentration are prepared by sputtering, and fast annealing is carried out at different temperatures. It is found that magnetic properties are greatly modulated by controlling the composition inhomogeneity and subsequently fast annealing. Both ferromagnetic and paramagnetic components are found to coexist in the as-deposited Zn1−xFexO magnetic semiconductor. In particular, the antiferromagnetic coupling between the neighbouring local ferromagnetic regions is found in the as-deposited Zn0.23Fe0.77 O film, and the antiferromagnetic coupling strength increases with increasing temperature from 110 K to 300 K. We believe that this unusual antiferromagnetic coupling is mediated by thermally activated hopping carriers.

The stabilities of one-dimensional conducting polymer chains with finte lengths have been studied in the frame work of the SSH tight-binding model.Three kinds of boundary conditions have been proposed to stabilize the dimerized structure of the chains.It was found that the natural boundary condition or the end-fixed boundary condition is applicable for getting a result to fit the observed photo-absorption of polyacetylene with short (N

With a local potential of site-impurity in the frame work of the SSH model, the Coulomb effect of the dopant ions on the vibrational modes around the charged-soliton in doped poly-acetylene has been studied. The calculated results showed that the Goldstone theorem will be destroyed and the translation mode g1 will be pined by the dopant potential. At the same time, a new even-parity mode g′ 1 has been found. The appearance of g1 and g′1 interpret well the broad peak at 930 cm-1. In addition, other localized modes have also been discussed.

The stability of soliton pairs and the electronic energy level structures in a doped poly-acetylene chain have been studied under natural boundary conditiono. In the Itamiltanian usel an end point potential was added to the SHH model, and the screened Coulomb potential of impurities and e-e interaetion on the tattice points were also indndelincluded. The caleulated results Show that, as the range of coulomb interaction is long enongh, stable soliton pairs are formel in the chain, and the stability is enlanced by the influce of the ends the gap width becomes narrow with the increase of chain length. But the deplndence of transition energg from soliton level to band bottom on chain length is not very signicant.

The electron correlation and soliton in polyacetylene have been studied with the CBF method. By considering the complete electron-electron interaction, we concluded that the stable static configuration of a PA chain with odd atoms and a single electric charge is a soliton. With the increase of e-e interaction strength U and interaction range α/β the localization of soliton is enhanced, and the soliton creation energy is reduced, so although the e-e interaction is considered, the conclusion that soliton is main charged carrier in high conducting polymers is still tenable.