Zr4+掺杂对Er3+/Yb3+共掺NaYF4微晶晶相和发光性能的影响

采用油酸辅助的水热法制备了Er³⁺/Yb³⁺共掺NaYF₄微晶,通过在反应体系中引入Zr⁴⁺离子,实现了NaYF₄微晶的晶相控制和上转换发光增强。X-射线衍射和扫描电镜结果表明：Zr⁴⁺离子的引入能够明显加快立方相α-NaYF₄向六方相β-NaYF₄的相转变过程。当Zr⁴⁺离子的引入摩尔分数为5%时,获得了纯的六方相β-NaYF₄微晶。Er³⁺/Yb³⁺共掺NaYF₄微晶在980 nm激光泵浦下,观察到强的上转换绿光和红光发射,且上转换发光强度随着Zr⁴⁺离子添加量的增加逐渐增大。     

Na2CaSiO4∶RE3+(RE=Ce3+,Tb3+,Eu3+) 的制备及发光特性

采用高温固相法,合成了三价稀土离子(RE³⁺=Ce³⁺, Tb³⁺, Eu³⁺)掺杂的Na₂CaSiO₄(NCS)系列样品,并研究了其在紫外光激发下的发光特性。研究结果表明,Ce³⁺、Tb³⁺ 和Eu³⁺掺杂的NSC系列样品在紫外光源激发下,均呈现其特征发射,随着掺杂浓度的提高,发射强度逐渐增大。Ce³⁺、Tb³⁺和Eu³⁺的最佳摩尔分数分别为0.13、0.13和0.12,相应的色坐标分别计算为(0.17, 0.17)、(0.34, 0.58)和(0.66, 0.34),分别为很好的蓝光、绿光和红光。继续增加稀土离子的含量,发射强度降低。     

Na+掺杂对LiYF4：Er3+/Yb3+上转换发光性能的影响

上转换发光材料由于低的发光效率,限制了其在太阳电池中的实际应用。为解决此问题,采用溶剂热法制备了LiYF₄：Er³⁺/Yb³⁺上转换发光颗粒,在LiYF₄基质中引入Na⁺来打破Er³⁺周围晶体场的对称性,增强其发光性能。研究了Na⁺掺杂对LiYF₄：Er³⁺/Yb³⁺的结构、形貌及其发光的影响。结果表明：掺杂的Na⁺可以裁剪Er³⁺周围的晶体场,当Na⁺摩尔分数为15%时,得到了较大的发光增强,绿光和红光发射分别获得4.2倍和2.9倍的增强。Er³⁺周围晶体场对称性的降低和材料中OH基团的减少是其发光增强的主要原因。     

氟阴离子掺杂对NaMgH3储氢性能影响的第一性原理研究

化学氢化物NaMgH₃由于具有较高的氢质量和体积密度而被认为是颇具开发潜力的贮氢材料之一.文中采用基于密度泛函理论（DFT）的平面波赝势（PW-PP）方法,初步探讨了氟阴离子影响NaMgH₃放氢性能的机理.计算结果表明,氟取代氢化物中的部分氢导致了氢化物形成焓及反应焓的降低,改善了体系的热力学性能,有利于氢化物的放氢. 关键词： 储氢材料 氟掺杂 形成焓 反应焓     

共沉淀法制备暖白光LED用Na2TiF6:Mn4+红色荧光粉及其发光性能研究

采用简便的共沉淀法制备了不同Mn⁴⁺ 掺杂摩尔分数的Na₂TiF₆:Mn⁴⁺ 红色荧光粉。通过X射线衍射仪、扫描电子显微镜、红外光谱仪、荧光光谱仪对荧光粉的结构、形貌、傅立叶红外光谱、激发和发射光谱及荧光寿命曲线进行了表征。结果表明,Mn⁴⁺的掺杂没有改变Na₂TiF₆的晶格结构,样品具有六方结构。Mn⁴⁺最佳掺杂摩尔分数为4.77%,量子效率为74%。在460 nm激发下,最强窄带发射峰位于628 nm处(²E_g-⁴A₂),色坐标为(0.681,0.317)。²E_g能级的荧光寿命曲线遵循双指数衰减,其荧光寿命值为3.148 ms。     

K0.5Na0.5NbO3-LiSbO3-BiFeO3/CuFe2O4复合陶瓷的制备与磁电性能研究

采用传统的固相法制备了(1-x)(K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃)-xCuFe₂O₄ (x=0.1, 0.2, 0.3, 0.4) 磁电复合陶瓷, 并借助X射线衍射仪、扫描电镜和磁电耦合系数测试仪等对复合陶瓷的微结构和性能进行了分析. 结果表明, 复合陶瓷的K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃和CuFe₂O₄物相之间发生了一定的离子相互扩散作用, 且两相的颗粒大小匹配性较好. 随着CuFe₂O₄含量增加, 复合陶瓷的压电系数从130 pC/N减小到30 pC/N, 饱和磁致伸缩系数从4.5×10^-6增加到12.4×10^-6左右, 磁电耦合系数表现出先增加后减小, 在x=0.3时获得最大的磁电耦合系数9.4 mV·cm^-1·Oe^-1. 关键词： 0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃')" href="#">K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃ 2O₄')" href="#">CuFe₂O₄ 磁电耦合     

Na5, Na6和Na7团簇光学吸收谱的理论研究

以含时密度泛函理论为基础，结合从头赝势方法运用含时局域密度近似计算了Na₅，Na₆和Na₇团簇的动力学极化强度，并通过傅里叶变换得出了团簇的光学吸收谱.研究表明，计算结果可以较好地再现实验谱，而且Na₆和Na₇团簇的结果和组态相互作用的结果符合较好.二维结构和三维结构的Na₆团簇的计算结果表明，只有二维结构可出现低于2 eV以下的峰，而且二维结构光谱的计算结果与实验结果符合较好. 关键词： 光吸收谱 Na团簇 含时局域密度近似     

Ba/Ag双掺杂对Ca3Co4O9基热电氧化物热传输性能的影响

采用溶胶-凝胶结合放电等离子烧结的方法制备了Ba, Ag双掺杂的Ba_xAg_yCa_2.8Co₄O₉块体热电氧化物材料, 利用X射线衍射仪, 扫描电子显微镜和热参数测试仪分析了所得样品的物相、微观组织结构和热输运性能. 结果表明, 通过Ba, Ag双掺杂有效调制了Ca₃Co₄O₉的热传输性能, 增加Ba掺杂量能有效降低其热导率. 分析结果表明, Ba, Ag双掺杂对热导率的调制来源于对晶格热导率的调制, 其中Ba, Ag等量掺杂所得样品热导率最低, 其总热导率和晶格热导率在973 K时分别达到了1.43 W/mK和1.10 W/mK. 关键词： 3Co₄O₉')" href="#">Ca₃Co₄O₉ 双掺杂 热导率     

Na2WO4∶Sb3+荧光粉的制备和发光性质

通过溶胶-凝胶法制备了纯相的Na₂WO₄∶Sb³⁺荧光粉,通过X射线衍射表征了其晶体结构, 使用紫外-可见分光光度计研究了样品的发光性质。结果表明,用250~320 nm范围的紫外光激发时, Na₂WO₄∶Sb³⁺荧光粉可在410~550 nm范围内给出较强的光发射。其最佳激发波长为280 nm, 最强发射峰在470 nm处。Na₂WO₄∶Sb³⁺荧光粉的最佳制备温度为800 ℃, Sb³⁺的最佳掺杂摩尔分数为0.01。对Na₂WO₄∶Sb³⁺荧光粉的发光机理也进行了初步探究。     

Ce3+-Cr3+共掺杂Ba3Sc4O9荧光材料的发光性能

红光-近红外光谱技术在医疗领域具有广泛的应用。但对于当下采用蓝光LED激发荧光材料实现红光-近红外光谱输出的器件结构而言,则普遍存在蓝光过剩的问题。本文提出了通过构筑Ce³⁺→Cr³⁺能量传递从而实现抑制器件蓝光输出的策略。以Ba₃Sc₄O₉为研究对象,采用Ce³⁺/Cr³⁺共掺杂,研究了其发光性能。结果表明,共掺杂的Ba₃Sc₄O₉∶Ce³⁺/Cr³⁺同时具备了红光和近红外光发射能力,发射主峰分别位于585 nm和835 nm;Ce³⁺→Cr³⁺能量传递效率达50.92%。所封装的近红外LED器件的蓝光强度下降了78%,而Cr³⁺的发射强度增至181%。     

Na decorated B6 cluster and its hydrogen storage properties

The structures and hydrogen storage properties of sodium atoms decorated B6 clusters are investigated by the B3LYP method with a 6-311＋G （d, p） basis set. For NamB6 （m = 1-3） clusters, Na atoms are always inclined to separate far enough from each other and not cluster together on a B6 cluster surface so that each Na atom has sufficient space to bind hydrogen molecules. The hydrogen storage gravimetric density of a two Na atoms decorated B6 cluster is 17.91 wt% with an adsorption energy per H2 molecule （AAE/H2） of 0.6851 kcal.mo1^-1. The appropriate AAE/H2 and preferable gravimetric density of the two Na atoms decorated B6 cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.     

Theoretical characterisation of irreversible and reversible hydrogen storage reactions on Ni-doped C60 fullerene

An attempt has been made to characterise the irreversible and reversible hydrogen storage reactions on Ni-doped C₆₀ fullerene by using the state of the art density functional theory calculations. The single Ni atom prefers to bind at the bridge site between two hexagonal rings of C₆₀ fullerene, and can bind up to four hydrogen molecules with average adsorption energies of ?0.85, ?0.83, ?0.58, and ?0.31 eV per hydrogen molecule. No evidence for metal clustering in the ideal circumstances and the hydrogen storage capacity is expected to be as large as 8.9 wt%. While the desorption activation barriers of the complexes nH₂NiC₆₀ (n = 1, 2) are outside the desirable energy window recommended by the department of energy for practical applications (–0.2 to –0.6 eV), the desorption activation barriers of the complexes nH₂NiC₆₀ (n = 3, 4) are inside this window. The irreversible 2H₂ + NiC₆₀ and reversible 3H₂ + NiC₆₀ interactions are characterised in terms of several theoretical parameters such as: (1) densities of states and projected densities of states, (2) pairwise and non-pairwise additivity, (3) infrared, Raman, and proton magnetic resonance spectra, (4) electrophilicity, and (5) statistical thermodynamic stability.     

Luminescence characteristics of Na21(SO4)7F6Cl:Cu+ phosphor

Copper-doped Na₂₁(SO₄)₇F₆Cl phosphor was synthesized via the conventional wet chemical method. The synthesis was carried using CuCl₂ and Cu (NO₃)₂·3H₂O as dopants in two different steps successively. The formation and phase purity of the compound were revealed by the X-ray diffraction pattern. Functional groups of the prepared phosphor were observed in the FT–IR spectrum. The emission along with excitation spectra were followed to explore the luminescence attributes. Photoluminescence (PL) emission spectrum of the material synthesized using CuCl₂ as the dopant was observed at 358?nm due to 3d^l0?3d⁹4s transitions when excited around 247?nm for various copper concentrations. Efficient blue emissions were obtained at peaks 423 and 469?nm for materials synthesized using Cu (NO₃)₂·3H₂O as the dopant, when monitored at 357?nm excitation. The Commission Internationale de I’Eclairage chromaticity coordinates for different copper concentrations were calculated for the emission around 423?nm. TL glow curves of Na₂₁(SO₄)₇F₆Cl:Cu phosphor for different dopant concentrations, irradiated with 100?Gy gamma dose, were studied and hence the trap parameters, namely order of kinetics (b), activation energy (E) and frequency factor (s) associated with the most intensive glow peak of Na₂₁(SO₄)₇F₆Cl:Cu phosphor were determined by using Chen’s Peak shape method. The results indicate that Na₂₁(SO₄)₇F₆Cl:Cu⁺ is a potential novel blue-emitting lamp phosphor and may be quite suitable for use in dosimetry of ionizing radiations.     

AlHn(n=1—3)的分子结构和AlH3热力学稳定性

在gaussian03基础上，分别用b3lyp和qcisd方法，在6-311++g^**基组水平上研究了AlH_n(n=1—3)分子及其一价阴阳离子的几何结构和谐振频率，计算了它们中性分子的离解能，第一垂直电离能，电子亲和能. 并与可能得到的实验值及文献上的理论计算值进行了比较. 发现qcisd方法得到的数据更接近实验值. 计算发现对AlH，AlH₂和AlH₃分子及其1价阳离子的Al—H键长，随着H原子数的增多，键长越短， 关键词： 3分子')" href="#">AlH₃分子 平衡几何结构 垂直电离能 垂直电子亲和能     

NaAlH4 表面Ti催化空间构型和X射线吸收光谱: Car-Parrinello分子动力学和密度泛函理论研究

通过采用Car-Parrinello分子动力学方法对掺杂Ti前后的NaAlH₄(001)2×2×1超晶胞表面晶体在333 K(60 ℃)温度条件催化脱氢的空间构型做了理论研究,发现掺杂Ti的合金中AlH₄团的其中两个Al—H键长分别从约1.64 (1 =0.1 nm)增大至1.74和1.93 ,而未掺杂合金表面中AlH₄团的4个Al—H键长基本不变,这意味着掺杂Ti相对未掺杂的合金更易于放氢.但在模拟温度条件下并未发现Ti-Al成键趋     

First principles study of Ca in BaTiO3 and Bi0.5Na0.5TiO3

BaTiO₃–Bi_0.5Na_0.5TiO₃ is one of the promising candidates as a high-temperature relaxor with a high Curie temperature and several preferred dielectric characteristics. It has been found experimentally for a long time that adding calcium to BaTiO₃–Bi_0.5Na_0.5TiO₃ improves its temperature characteristic of the capacitance [J. Electron. Mater. 39, 2471]. In this study, Calcium (Ca) defects in perovskite BaTiO₃ and Bi_0.5Na_0.5TiO₃ have been studied based on first-principles calculations. In both BaTiO₃ and Bi_0.5Na_0.5TiO₃, our calculations showed that Ca atom energetically prefers to substitute for the cations, that is Ba, Bi, Na and Ti, depending on the growth conditions. In most cases, Ca predominantly substitutes on the A-site without providing additional electrical carriers (serve as either neutral defects or self-compensating defects). The growth conditions where Ca can be forced to substitute for B-site (with limited amount) and the conditions where Ca can be forced to serve as an acceptor are identified. Details of the local structures, formation energies and electronic properties of these Ca defects are reported.     

氮氢混合气氛退火中氢对Bi4Ti3O12铁电性能的影响

采用基于密度泛函理论的第一性原理研究了在氮氢混合气氛中退火后Bi₄Ti₃O₁₂铁电性的退化机理. 分别计算了无氢、含氢模型中Ti沿c轴位移时体系总能量的变化,电子云密度分布,以及电子结构的总能态密度的变化. 结果表明含氢Bi₄Ti₃O₁₂铁电相Ti-O,Bi-O间的电子云重叠布居分布较无氢情况下变化明显,氢氧之间较强的轨道杂化使它们趋于形成共价键;晶格中氢氧键的 关键词： 氮氢混合气氛退火 铁电性 4Ti₃O₁₂')" href="#">Bi₄Ti₃O₁₂ 第一性原理     

新型电子俘获型光存储材料Sr2SnO4:Sb3+的发光性能研究

采用高温固相法在1300℃的温度获得了一种新型电子俘获型光存储材料 Sr₂SnO₄:Sb³⁺. 结果表明: 208 nm (Sb³⁺ 的¹S₀→¹P₁)和265 nm (¹S₀→³P₁)的紫外光是Sr₂SnO₄:Sb³⁺ 的最有效信息写入光源; 其发射是覆盖400---700 nm的宽带(³P_0,1→^XXS₀), 肉眼可看到淡黄色白光, 色坐标为(0.341, 0.395). 热释光谱研究结果表明: Sr₂SnO₄:Sb³⁺ 有分别位于39℃, 124℃, 193℃和310℃的四个热释峰. 其中, 39~℃的热释峰强度很低, 因而Sr₂SnO₄:Sb³⁺ 只具有不到140 s的微弱余辉. 而310℃的高温热释峰在空置1天后, 仍能保持约45.6%的初始强度, 并对980 nm的红外光有很好的红外上转换光激励响应. 因此, Sr₂SnO₄:Sb³⁺ 是一种具有一定的信息存储应用潜力的新型光存储发光材料.     

Influence of post-growth treatment on the holographic storage properties of In:Fe:LiNbO3

The congruent In (3 mol%):Fe (0.03 wt%): LiNbO₃ crystal has been grown by Czochralski method in air. Some crystal samples were reduced in Li₂CO₃ powder, and others were oxidized in Nb₂O₅ powder. The defects and ions location in crystal were investigated by infrared (IR) transmission spectrum. The photorefractive properties were measured by two-wave coupling and light-induced scattering resistance experiments. In the oxidized sample, the photovoltaic effect was the dominant process during recording. However, for the as-grown sample as well as the reduced, the photorefractive effect was governed by the diffuse field and the photovoltaic field, together. In addition, the reduction treatment made the photoconductivity increase, which resulted in shorter erasure time and lower diffraction efficiency, but higher light-induced scattering resistance ability. The oxidation treatment caused the inverse effect.