We investigate the structural and electronic properties of SiC nanotubes(NTs) with hexagonal cross sections by a first-principles calculation using plane-wave ultra-soft pseudo-potential technology based on the density-functional theory.Our results reveal that surface-layer C and Si atoms relax significantly upon decreasing the tube-wall thickness because of surface-size and quantum-size effects.We also find that all relaxed SiC NTs stay stably on the nanoscale because of an admixture of sp2 and sp3 hybridization between C and Si atoms and a strong covalent,and that the band gap tends to decrease with increasing tube-wall thickness.Our calculations further indicate that both C and Si atoms on the inner and outer surface of SiC NTs contribute to defect states at the top of the valence band and at the bottom of the conduction band.These results provide reference information for a thorough understanding of the properties of SiC nanostructures and also enable more precise monitoring and control of the growth of SiC nanostructures.
The electronic structure and magnetic properties of Fe-doped SiC nanotubes are investigated by using the first-principles method based on density functional theory(DFT) in the local spin density approximation(LSDA).The calculation results indicate that the SiC nanotube of Fe substitution for C exhibits antiferromagnetism while ferromagnetism features prominently when Fe substitutes Si.This is a kind of half-metal magnetic material.The formation energy calculation results show that the formation energy of ferromagnetic structure is 3.2 eV lower than that of antiferromagnetic structure.Fe atoms are more likely to replace Si atoms.Spin-orbit coupling induces electron spin polarization in the ground state.Also,the doping Fe atoms make relaxation towards the outside of the tube to some extent and larger geometric distortion occurs when Fe substitutes C,but the whole geometric structure of SiC nanotubes is not damaged due to the doping.It is revealed in the calculation of energy band structure and density of states that more dispersed distribution of energy levels is produced near the Fermi level.For Fe substitution for Si,obviously there are spin-split and intense p-d hybrid effects by Si 3p electron spins and Fe 3d electron spins localized at the exchanging interactions between magnetic transitional metal(TM) impurities.Spin electronic density results indicate that system magnetic moments are mainly generated by the unpaired 3d electrons of Fe atoms.All these results show that the transition metal doping SiC nanotube could be a potential route to fabricating the promising magnetic materials.
ZHANG WeiHu1,2,3,ZHANG FuChun3,ZHANG ZhiYong4,LU ShuYuan5 & YANG YanNing3 1 Xi’an Institute of Optics and Precision Mechanics,Chinese Academy of Sciences,Xi’an 710068,China
An electrophoresis solution,prepared in a specific ratio of titanium (Ti)-doped nano-diamond,is dispersed by ultrasound and the nano-diamond coating is then deposited on a polished Ti substrate by electrophoresis.After high^-temperature vacuum annealing,the appearance of the surface and the microstructures of the coating are observed by a metallomicroscope,scanning electron microscopy and Raman spectroscopy.The field emission characteristics and luminescence features are also tested,and the mechanism of the field emission characteristics of the Ti-doped nano-diamond is analyzed.The experimental results show that under the same conditions,the diamond-coated surface (by deposition) is more uniform after doping with 5 mg of Ti powder.Compared with the undoped nano-diamond cathode,the turn-on fields decline from 6.95 to 5.95 V/μm.When the electric field strength is 13.80 V/μm,the field emission current density increases to 130.00 μA/cm^(2).Under the applied fields,the emission current is stable and the luminescence is at its best,while the field emission characteristics of the 10 mg Ti-doped coating become worse,as does the luminescence.The reason for this could be that an excessive amount of TiC is generated on the surface of the coating.
YANG Yan-NingZHANG Zhi-YongZHANG Fu-ChunDONG Jun-TangZHAO WuZHAI Chun-XueZHANG Wei-Hu
Chrysanthemum-like ZnO nanowire clusters with different Sb-doping concentrations were prepared using a hy- drothermal process. The microstructures, morphologies, and dielectric properties of the as-prepared products were characterized by X-ray diffraction （XRD）, high-resolution transmission electron microscopy （HRTEM）, field emission environment scanning electron microscope （FEESEM）, and microwave vector network analyzer respectively. The results indicate that the as-prepared products are Sb-doped ZnO single crystallines with a hexagonal wurtzite structure, the flower bud saturation degree Fd is obviously different from that of the pure ZnO nanowire clusters, the good dielectric loss property is found in Sb-doped ZnO products with low density, and the dielectric loss tangent tanSe increases with the increase of the Sb-doping concentration in a certain concentration range.
The geometry structures,electronic structures,and magnetic properties of Zn46V2O48 nanowires are studied by density functional theory（DFT） calculations.We find that the ferromagnetic（FM） coupling is more stable for six configurations of Zn46V2O48 nanowires,and is mediated by neighboring O as evidenced from the strong hybridization of V 3d and O 2p states,exhibiting strong spin polarization.The spin polarization is found to be 100% in the Zn46V2O48 nanowires,which confirms that it is a half-metallic ferromagnet and very suitable for the injection of the spin carriers,which shows that Zn46V2O48 nanowire is one of the ideal materials to realize spin electronic devices.At the same time,the magnetic coupling mechanisms of Zn46V2O48 nanowires are analyzed with V 3d and O 2p orbitals and their magnetic moments mainly come from the contributions of the unpaired electrons of V 3d orbitals.The above results provide a theoretical basis for the preparation of 3d transition metal-doped ZnO nanowire materials.
Chrysanthemum-like ZnO nanowire clusters with different Mn-doping concentrations are prepared by a hydrothermal process. The microstructnre, morphology and electromagnetic properties are characterized by x-ray diffractometer high-resolution transmission electron microscopy （HRTEM）, a field emission environment scanning electron microscope （FEESEM） and a microwave vector network analyser respectively. The experimental results indicate that the as- prepared products are Mn-doped ZnO single crystalline with a hexagonal wurtzite structure, that the growth habit changes due to Mn-doping and that a good magnetic loss property is found in the Mn-doped ZnO products, and the average magnetic loss tangent tandm is up to 0.170099 for 3% Mn-doping, while the dielectric loss tangent tande is weakened, owing to the fact that ions Mn2＋ enter the crystal lattice of ZnO.
