Ti掺杂W_(18)O_(49)纳米线的电子结构与NO_2敏感性能的第一性原理研究

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,通过理论建模,研究了Ti掺杂的非化学计量比W18O49纳米线的几何与能带结构以及电子态密度,并通过进一步计算NO2/Ti-W18O49纳米线吸附体系的吸附能、电荷差分密度与电荷布居,分析了Ti掺杂W18O49纳米线的气体吸附与敏感性能.计算发现,Ti掺杂改变了W18O49纳米线的表面电子结构,引入的额外的杂质态密度和费米能级附近能带结构的显著变化,使掺杂纳米线带隙与费米能级位置改变,纳米线导电性能增强.吸附在W18O49纳米线表面的NO2作为电子受体从纳米线导带夺取电子,导致纳米线电导降低,产生气体敏感响应.与纯相W18O49纳米线相比,NO2/Ti-W18O49纳米线吸附体系内部存在更多的电子转移,从理论上定量地反映了Ti掺杂对改善W18O49纳米线气敏灵敏度的有效性.对Ti掺杂纳米线不同气体吸附体系电子布居的进一步计算表明,Ti掺杂纳米线对NO2气体具有良好的灵敏度和选择性.     

Ti掺杂W$lt;sub$gt;18$lt;/sub$gt;O$lt;sub$gt;49$lt;/sub$gt;纳米线的电子结构与NO$lt;sub$gt;2$lt;/sub$gt;敏感性能的第一性原理研究

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,通过理论建模,研究了Ti掺杂的非化学计量比W₁₈O₄₉纳米线的几何与能带结构以及电子态密度,并通过进一步计算NO₂/Ti-W₁₈O₄₉纳米线吸附体系的吸附能、电荷差分密度与电荷布居,分析了Ti掺杂W₁₈O₄₉纳米线的气体吸附与敏感性能. 计算发现,Ti掺杂改变了W₁₈O₄₉纳米线的表面电子结构,引入的额外的杂质态密度和费米能级附近能带结构的显著变化,使掺杂纳米线带隙与费米能级位置改变,纳米线导电性能增强. 吸附在W₁₈O₄₉纳米线表面的NO₂作为电子受体从纳米线导带夺取电子,导致纳米线电导降低,产生气体敏感响应. 与纯相W₁₈O₄₉纳米线相比,NO₂/Ti-W₁₈O₄₉纳米线吸附体系内部存在更多的电子转移,从理论上定量地反映了Ti掺杂对改善W₁₈O₄₉纳米线气敏灵敏度的有效性. 对Ti掺杂纳米线不同气体吸附体系电子布居的进一步计算表明,Ti掺杂纳米线对NO₂气体具有良好的灵敏度和选择性. 关键词： 密度泛函计算 Ti掺杂 18O₄₉纳米线')" href="#">W₁₈O₄₉纳米线 气敏     

高分子自组装ZnO纳米带合成过程的研究

ZnO nanobelts were synthesized from zinc acetate (Zn(CH₃COO)₂) and polyvinyl alcohol(PVA) at about 300 ℃, 400 ℃, and 550 ℃. The products were characterized by scanning electron microscope(SEM) and transmission electron microscope(TEM). The ZnO nanobelts were typically 10～30 μm in length and 30～8 000 nm in width. The results show that the ZnO Y-nanobelts were formed owing to dislocation structure. The thermal treatment of 120 ℃ and enough time for growth of the crystal are essential to ZnO nanobelts synthesis.     

Density functional theory study of the interaction of H2 with pure and Ti-doped WO3 (002) surfaces

Density functional theory (DFT) calculations are conducted to explore the interaction of H₂ with pure and Ti-doped WO₃ (002) surfaces. Four top adsorption models of H₂ on pure and Ti-doped WO₃ (002) surfaces are investigated respectively, they are adsorption on bridging oxygen O_1c, absorption on plane oxygen O_2c, absorption on 5-fold W_5c (Ti), and absorption on 6-fold W_6c. The most stable and H₂ possible adsorption structure in the pure surface is H-end oriented to the surface plane oxygen O_2c site, while the favourable adsorption sites for H₂ in a Ti-doped surface is not only an O_2c site but also a W_6c site. The adsorption energy, the Fermi energy level E_F, and the electronic population are investigated and the H₂-sensing mechanism of a pure-doped WO₃ (002) surface is revealed theoretically: the theoretical results are in good accordance with our existing experimental results. By comparing the above three terms, it is found that Ti doping can obviously enhance the adsorption of H₂. It can be predicted that the method of Ti-doped into a WO₃ thin film is an effective way to improve WO₃ sensor sensitivity to H₂ gas.     

Controllable synthesis of ultrathin vanadium oxide nanobelts via an EDTA-mediated hydrothermal process

Ultrathin VO_2 nanobelts with rough alignment features are prepared on the induction layer-coated substrates by an ethylenediaminetetraacetic acid(EDTA)-mediated hydrothermal process. EDTA acts as a chelating reagent and capping agent to facilitate the one-dimensional(1D) preferential growth of ultrathin VO_2 nanobelts with high crystallinities and good uniformities. The annealed induction layer and concentration of EDTA are found to play crucial roles in the formation of aligned and ultrathin nanobelts. Variation in EDTA concentration can change the VO_2 morphology of ultrathin nanobelts into that of thick nanoplates. Mild annealing of ultrathin VO_2 nanobelts at 350℃ in air results in the formation of V_2O_5 nanobelts with a nearly unchanged ultrathin structure. The nucleation and growth mechanism involved in the formations of nanobelts and nanoplates are proposed. The ethanol gas sensing properties of the V_2O_5 nanobelt networks-based sensor are investigated in a temperature range from 100℃ to 300℃ over ethanol concentrations ranging from 3 ppm to 500 ppm.The results indicate that the V_2O_5 nanobelt network sensor exhibits high sensitivity, good reversibility, and fast responserecovery characteristics with an optimal working temperature of 250℃.     

Ab-initio density functional theory study of a WO3 NH3-sensing mechanism

WO 3 bulk and various surfaces are studied by an ab-initio density functional theory technique.The band structures and electronic density states of WO 3 bulk are investigated.The surface energies of different WO 3 surfaces are compared and then the (002) surface with minimum energy is computed for its NH 3 sensing mechanism which explains the results in the experiments.Three adsorption sites are considered.According to the comparisons of the energy and the charge change between before and after adsorption in the optimal adsorption site O 1c,the NH 3 sensing mechanism is obtained.     

碳纳米管场发射性能的研究进展

碳纳米管是一种性能优良的场发射冷阴极材料,具有低的阈值电场和高的发射电流密度,在平板显示领域具有广阔的应用前景。本文从Fow ler-Nordhe im s场发射理论出发,阐述了CNT的场发射机制,详细论述了包括CNT的结构、方向性、阵列密度、吸附气体、工作环境等诸多因素对其场发射特性的影响。研究表明,垂直取向,长径比高,密度适中,表面洁净的CNT场增强因子较大,场发射性能较好。     

锌皂石的非水热合成与插层组装性能研究

以尿素为羟基缓释剂和pH值控制剂, 在常压和低于100 ℃的温和实验条件下, 用非水热法合成出了八面体片阳离子为Zn^2＋的皂石, 研究了原料的硅铝配比(n_Si/n_Al), 溶液pH值、晶化温度和晶化时间对锌皂石合成的影响, 利用XRD, TEM, IR等手段对样品进行了表征. 结果表明: 合成样品具有三八面体皂石结构; 在比较宽的投料范围内 (n_Si/n_Al＝5.67～19), 合成皂石的晶相和晶形无明显变化; 在初始pH＝6的体系中, 90 ℃晶化12.5 h即可获得结构完整、晶相单一的锌皂石; 非水热条件下, 锌皂石在a向和b向上择优生长, c向生长速度相对较慢; 另外, 利用层间域离子的可交换性和层板带电荷的相反性, 将带正电荷的类水滑石客体层板引入到带负电荷的皂石层间, 形成了c向上单个皂石主体层板与单个类水滑石客体层板交叉堆垛的结构方式.     

钒掺杂W18O49纳米线的室温p型电导与NO2敏感性能

钨氧化物纳米线在高灵敏度低功耗气体传感器中极具应用潜力, 且通过掺杂改性可进一步显著改善其敏感性能. 本文以WCl₆为钨源, NH₄VO₃为掺杂剂, 采用溶剂热法合成了钒掺杂的W₁₈O₄₉纳米线. 利用扫描电镜、透射电镜、X射线衍射、X射线光电子能谱仪表征了纳米线的微结构, 并利用静态气敏性能测试系统评价了掺杂纳米线的NO₂敏感性能. 研究结果表明: 五价钒离子受主掺杂进入氧化钨晶格结构, 抑制了纳米线沿轴向的生长并导致了纳米线束的二次集聚; 室温下, 钒掺杂W₁₈O₄₉纳米线接触NO₂气体后表现出反常的p型响应特性; 随工作温度逐渐升高至约110 ℃时, 发生从p型到n型的电导特性转变; 该掺杂纳米线气敏元件对浓度低至80 ppb (1 ppb=10^-9) 的NO₂气体具有明显的室温敏感响应和良好的响应稳定性. 分析并探讨了钒掺杂W₁₈O₄₉纳米线的高室温敏感特性及其p-n电导转型机理, 认为钒掺杂W₁₈O₄₉纳米线在室温下的良好敏感响应及反常p型导电性与掺杂纳米线表面高密度非稳表面态诱导的低温气体强吸附有关. 关键词： 氧化钨 纳米线 气体传感器 室温灵敏度