First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO

The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our culated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials.     

First-Principles Study on Magnetic Properties of V-Doped ZnO Nanotubes

Electronic and magnetic properties of V-doped ZnO nanotubes in which one of Zn^2＋ ions is substituted by V^2＋ ions are studied by the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the spin-density function theory. The computational results reveal that spontaneous magnetization in Vdoped （9,0） ZnO nanotubes can be induced without p-type or n-type doping treatment, and the ferromagnetism is isotropic and independent of the chirality and diameter of the nanotubes. It is found that V-doped ZnO nanotubes have large magnetic moments and are ferromagnetic half-metal materials. Moreover, the ferromagnetic coupling among V atoms is generated by O 2p electron spins and V 3d electron spins localized at the exchanging interactions between magnetic transitional metal （TM） impurities. The appearance of ferromagnetism in V-doped ZnO nanotubes gives some reference to fabrication of a transparent ferromagnet which may have a great impact on industrial applications in magneto-optical devices.     

薄原子蒸气的双光子Dicke窄化选择反射光谱

研究了囚禁于两电介质面间的(A)型三能级原子的双光子Dicke窄化选择反射(TDNSR)光谱.通过对不同膜厚及不同抽运光强度的TDNSR线璎的分析,发现由于蒸气中的原子与电介质表面碰撞的消激发效应和薄蒸气膜中的慢原子效应,以及双光子光谱的消多普勒配置,TDNSR线型在很多情形下表现为亚多普勒结构,且线型随 蒸气膜层的厚度与探测光波长的比值呈周期性变化.当L=2mλ/4(m为正整数)时,TDNSR消失.而当2mλ/4< L<(2m 2)A/4时.线型为典型的色散曲线,且L趋近(2m 1)λ/4时对称性增强.精确调谐强抽运光于能级|2>-|3>的跃迁时,在探测光的共振区域△d=0附近,TDNSR极高的变化率表明探测光具有显著的群速变慢效应.