Based on first-principles within the framework of the density functional theory, we have studied the magnetic coupling properties of Mn-doped AlN nanowires. By analyzing the results of different Mn-doped AlN nanowires, we found that for the passivated nanowire, ferromagnetic state is more stable, while for the unpassivated nanowire, the favorable state transits into anti-ferromagnetic state, which can be well explained by the band coupling model. The results indicate that the degree of surface passivation of dangling bonds is an important factor in the magnetic properties of doped nanowires. 相似文献
The optical and magnetic properties of ZnS:Mn2+ nanowires are tuned by Mn2+ concentration. The magnetic variation is ascribed to the competition between antiferromagnetic and ferromagnetic exchange interactions.
First-principles calculations have been performed to investigate the doping behaviors of Al and N dopant impurities in ZnO. According to the results, in the Al mono-doping case, the impurity states are quite delocalized, the corresponding effective masses are small, and the formation energy is as low as −9.71 eV. In the N mono-doping case, the impurity states are localized, the effective masses are large, and the formation energy is high (4.55 eV in the most favorable extreme O-rich conditions). In the Al-N codoping case, the corresponding effective masses are marked decreased compared to the N mono-doping situations, and the formation energy of the N-Al-N system is as low as −2.54 eV in the O-rich condition. The above results can explain the electrical behaviors of the doped or codoped ZnO systems observed in experiments. 相似文献
Using first-principle calculations, we present a systematic investigation upon the influence of p-type doping on the structural and electronic properties of H-passivated GaAs nanowires with wurtzite structure. The GaAs nanowire models of different doping types, different doping elements, different doping positions and different doping concentrations are established. The calculated formation energies show that Zn element becomes more competitive or even slightly favored in realizing p-type doping compared to Be element. For an individual Zn incorporation model, Zn atom tends to substitute the subsurface Ga atom. As increasing Zn doping concentration, the p-type doping process becomes more and more difficult. Besides, both interstitial and substitutional doping lead to the distortion of atomic structure near impurity atoms and cause the ionicity of GaAs nanowires enhanced. The p-type doped GaAs nanowires models are all direct band gap semiconductors. After substitutional doping, the total density of state curves shift toward higher energy sides and the Fermi level entering valence bands. Our calculations provide a significant reference for the preparation of p-type doping GaAs nanowire, which has a promising potential application in the field of photocathodes. 相似文献
The vibrational properties and Raman spectra of graphene nanoribbons with six different edges have been studied by using the first-principles calculations. It is found that edge reconstruction leads to the emergence of localized vibrational modes and new topological defect modes, making the different edges identified by polarized Raman spectra. The radial breathing-like modes are found to be independent of the edge structures, while the G-band-related modes are affected by different edge structures. Our results suggest that the polarized Raman spectrum could be a powerful experimental tool for distinguishing the GNRs with different edge structures due to their different vibrational properties. 相似文献
In this work, the magnetic and microstructural properties of CoPt nanowires are presented as a function of the electrolyte pH and current density during electrodeposition into anodized alumina templates. CoPt nanowires of high aspect ratio have been prepared using electrolyte pH values in the range from 2 to 6. The as-made samples exhibit a face centered cubic (fcc) structure with soft magnetic properties which transform into the face centered tetragonal (fct) L10 phase after thermal treatment. Different pH values of the electrolyte during electrodeposition lead to significantly different microstructures and, therefore, different magnetic properties. The CoPt nanowires prepared at high pH value are composed of fcc nanorods of about 25 nm in length. Thermal annealing of these samples leads to a preferred (0 0 1) orientation (along the direction perpendicular to the direction of nanowires) which increases with annealing time. On the other hand, the CoPt nanowires prepared at lower pH value are composed of uniform fcc nanograins with the size ∼2−3 nm. Magnetization curves for the later sample are virtually identical in both directions indicating an isotropic behavior. 相似文献
