Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon

Magnetic and optical properties of ZnO co-doped with transition metal and carbon have been investigated using density functional theory based on first-principles ultrasoft pseudopoten-tial method. Upon co-doping with transition metal (TM) and carbon, the calculated results show a shift in the Fermi level and a remarkable change in the covalency of ZnO. Such cases energetically favor ferromagnetic semiconductor with high Curie temperature due to p-d exchange interaction between TM ions and holes induced by C doping. The total en-ergy difference between the ferromagnetic and the antiferromagnetic configurations, spatial charge and spin density, which determine the magnetic ordering, were calculated in co-doped systems for further analysis of magnetic properties. It was also discovered that optical prop-erties in the higher energy region remain relatively unchanged while those at the low energyregion are changed after the co-doping. These changes of optical properties are qualitatively explained based on the calculated electronic structure. The validity of our calculation in comparison with other theoretical predictions will further motivate the experimental inves-tigation of (TM, C) co-doped ZnO diluted magnetic semiconductors.     

Realization of p-ZnO thin films by GaP codoping

An attempt has been made to realize p-ZnO by directly doping (codoping) GaP into ZnO thin films. GaP codoped ZnO thin films of different concentrations (1, 2 and 4 mol%) have been grown by RF magnetron sputtering. The grown films on sapphire substrate have been characterized by X-ray diffraction (XRD), Hall measurement, Photoluminescence (PL) and Energy dispersive spectroscopy (EDS) to validate the p-type conduction. XRD result shows that all the films have been preferentially oriented along (0 0 2) orientation. The decrease of full-width at half maximum (FWHM) with increase in GaP doping depicts the decrease in native donor defects. Hall measurement shows that among the three films, 2 and 4 mol% GaP doped ZnO shows p-conductivity due to the sufficient amount of phosphorous incorporation. It has been found that low resistivity (2.17 Ωcm) and high hole concentration (1.8×10¹⁸ cm⁻³) for 2% GaP codoped ZnO films due to best codoping. The red shift in near-band-edge (NBE) emission and donar-acceptor-pair (DAP) and neutral acceptor bound recombination (A°X) observed by room temperature and low temperature (10 K) PL, respectively, well acknowledged the formation of p-ZnO. The incorporated phosphorous in the film has been also confirmed by EDS analysis.     

First-principles study of the electronic structures of α-rhombohedral boron codoped with lithium and oxygen

α-Rhombohedral (α-rh) boron, which is the most stable of boron's polymorphs at low temperatures, has p-type semiconductive properties. There have been some attempts to dope the interstitial sites with alkali atoms to create metallic or n-type semiconductive α-rh boron, but this has yet to be achieved. In a previous work, we proposed the codoping of α-rh boron with Li and P or As, and revealed from first principles calculations that B₁₂PLi and B₁₂AsLi could be synthesized and become narrow-gap semiconductors. The band structure suggested that the mobility of electrons might be greater than that of holes. In this paper, based on these prospective results, we selected a new combination of dopants, Li and O, and theoretically studied such compounds as B₁₂OLi and B₁₂O₂Li. The results showed that both of these materials are metallic, while the reaction energies of the Li insertion into B₁₂O and B₁₂O₂ are lower (more unstable) than with B₁₂PLi and B₁₂AsLi. It was proved that the differences in the electronic structures are caused by the dangling bonds of the dopant atoms, O, P and As.     

具有可见光响应的C、N共掺杂TiO2纳米管光催化剂的制备

为了提高二氧化钛对可见光的利用效率, 采用等离子体电解方法对二氧化钛实现了C、N共掺杂. 掺杂通过等离子体电解HCONH2、NaNO2、(NH2)2CO产生活性N、C实现. XPS结果表明, C、N掺杂进入了氧化钛晶格. 紫外漫反射光谱分析表明, 氧化钛对可见光(>400 nm)的响应增强, 其光催化降解能力也大大增强. C、N共掺杂TiO2是一种利用太阳能的理想的光催化剂.     

Pt/N-codoped TiO2 nanotubes and its photocatalytic activity under visible light

Pt/N-codoped TiO₂ nanotubes were prepared and characterized by various analytical methods, such as transmission electron microscope (TEM), diffuse reflection spectra (DRS), X-ray powder diffraction (XRD), X-ray photoelectron emission spectroscopy (XPS) and fluorescence spectra (FL). The photocatalytic efficiency was evaluated by the photodegradation of Rhodamine B (RB) in an aqueous solution under visible light irradiation. It has been confirmed that Pt/N-codoped TiO₂ nanotubes could be excited by visible light and the recombination rate of electron-hole pairs declined significantly. The higher visible light activity is due to the codoping of nitrogen and platinum.     

铁氮共掺杂纳米TiO_2复合膜的制备、光谱分析及光催化活性研究

用溶胶-凝胶法制备铁、氮共掺杂纳米TiO2凝胶,浸渍-提拉法将其镀膜于载玻片表面,经干燥、煅烧,制得Fe-TiO2-xNr复合膜;用XRD,SEM,XPS及UV-Vis对镀膜样品进行了表征.XRD分析表明,Fe-TiO2-xNr膜为锐钛矿结构,少数氮原子替代了TiO2晶格中的氧;SEM照片说明,构成膜的粒子分散均匀,形貌一致,粒径约19 nm:UV-Vis漫反射光谱显示,Fe3+掺杂可使复合膜对可见光的响应红移至740nm处;XPS图谱证明,铁、氮的掺入降低了Ti(2p3/2)电子结合能,从而拓宽了TiO2在可见光区的吸收范围.以光催化降解苏丹红I为模型反应,比较了不同掺杂样品的光催化活性,结果表明,当掺杂的Fe3+相对于Ti4-1的原子比达到0.4%时,复合膜表现出最佳催化性能,4 h后对苏丹红I的降解率达到97%.方法制备的氮和适量铁共掺杂Fe-TiO2-xNr复合膜能协同提高TiO2对可见光的响应能力及光催化活性,在污水处理领域具有潜在的应用价值.     

Passivated B-O,B-S codoping to improve the photocatalytic efficiency in C2N monolayer: First-principles study

In this paper, we explored systematically the effects of non-metal elements (B, O, and S) monodoping and passivated codoping of B-S and B-O in C₂N monolayer. The band structure, band edge position and charge density distribution of doped-C₂N are investigated. Our results show that the monodoping of B, O, S introduce flat impurity bands around the Fermi level. The passivated codoping of B-O or B-S can effectively decrease the bandgap, and the band edge position is more favorable for water splitting compared with that of C₂N monolayer. A large dispersion of conduction and valance band can be observed for B-S or B-O codoping, which is beneficial for the carriers' mobility. Moreover, the separation of electron and hole density to extend after doping can decrease the combination rate in photocatalytic. Our results predict that passivated B-S or B-O doped C₂N are promising water-splitting photocatalyst.     

具有可见光响应的C、N共掺杂TiO2纳米管光催化剂的制备

为了提高二氧化钛对可见光的利用效率,采用等离子体电解方法对二氧化钛实现了C、N共掺杂.掺杂通过等离子体电解HCONH2、NaNO2、(NH2)2CO产生活性N、C实现.XPS结果表明,C、N掺杂进入了氧化钛晶格.紫外漫反射光谱分析表明,氧化钛对可见光(＞400 nm)的响应增强,其光催化降解能力也大大增强.C、N共掺杂TiO2是一种利用太阳能的理想的光催化剂.     

Enhanced efficiency of doubly doped PbWO 4 scintillator

Radio-, photo- and thermo-luminescence were measured for two sets of PbWO 4 single crystal samples doubly doped with Mo and Nb 5+ /Ta 5+ ions. Pentavalent ion codoping of PbWO 4 :Mo enhances the radioluminescence intensity to the level exceeding that of BGO scintillator. However, it introduces a new trapping level, which is reflected by the intense thermoluminescence-glow-curve peak around 100 v K. This trapping center is probably responsible for the increased occurrence of slow decay components in such doubly doped PbWO 4 .     

过渡金属与碳共掺ZnO磁光学性质的第一性原理研究

采用密度泛函理论第一性原理超软赝势的方法,计算了过渡金属与C共掺杂ZnO的磁学和光学性质. 计算结果表明,共掺杂均导致费米能级发生移动,掺杂体系共价性强弱发生变化,且共掺杂更有利于高居里温度铁磁性半导体的实现;为了进一步分析掺杂体系的磁学性质,研究了其铁磁态与反铁磁态的能量差、空间电荷和自旋密度分布．各种类型掺杂体系在高能区的光学性质与纯净ZnO几乎一致,而在低能区却存在较大差异,结合电子结构定性解释了光学性质的变化.