第一原理研究Sn(O1-xNx)2材料的光电磁性质

基于第一原理的密度泛函理论, 以量子化学从头计算软件 为平台研究了Sn(O_1-xN_x)₂材料的光电磁性能, 分析了体系的态密度、 能带结构、 磁性、 介电虚部及折射率. 计算结果表明, N替代O后, 随着掺杂浓度的增加, 体系的带隙先减小后增大, 掺杂量为12.50%时带隙最窄. 由于N 2p轨道电子的贡献, 在0.55-1.05 eV范围内产生了浅受主能级, 价带和导带处的能级均出现了劈裂及轨道的重叠现象, Sn-O键的键强大于N-O键的键强. 从磁性来看, N原子决定了磁矩的大小. 从介电虚部可知, 掺杂后体系的光学吸收边增宽, 主跃迁峰发生红移, 反射率和介电谱相对应, 各峰值与电子的跃迁吸收有关.     

热压制备(AgSbTe2)100-x-(GeTe)x合金的热电性能

以Pb粉、Te粉、Ag粉、Ge粉为原材料,在真空气氛下合成(AgSbTe₂)_100-x-(GeTe)_x (x=80---90) (TAGS)合金热电材料, X射线衍射(XRD)分析表明,热压烧结后合金具有低温菱形结构. 通过热压烧结法将TAGS粉末制备成块体材料,运用XRD和扫描电子显微镜对材料的物相成分、 晶体结构和形貌进行了表征.采用直流四探针法测定样品的电导率,当样品两端的温差为1---4℃ 的情况下测量Seebeck系数.通过材料热电性能测试,研究了30---500℃温度范围内不同组分 样品性能参数的变化.结果表明,所制备的TAGS热电材料具有纳米结构, 其性能随着组分的变化而变化, TAGS-80具有较好的热电性能,在530℃时具有最高热电优值(ZT=1.80).     

掺杂比对Hg1-xCdxGa2S4晶体频率转换的影响

在相位匹配和可接受掺杂比理论的基础上,针对Cd掺杂的不同相Hg1－xCdxGa2S4晶体,研究了掺杂比对频率转换的影响.依据相应的Sellmeier方程得到了倍频和Nd3+∶YAG与Ho3+∶YLF激光器泵浦光学参量振荡的相位匹配调谐曲线,并给出了不同掺杂下的可接受掺杂比.结果表明:掺杂晶体可实现1~5 μm范围内非临界相位匹配的倍频和1~13 μm的参量光产生;随着掺杂比的增大,可接受掺杂比近似线性减小,并随着波长改变展现出不同变化趋势.     

花状NaY(MoO4)2的合成和(MoO4)2:Eu3+的光学性质

用微波辅助水热-煅烧法成功合成了花状NaY(MoO₄)₂颗粒,用XRD、XPS、FESEM进行了表征,提出了花状NaY(MoO₄)₂颗粒可能的形成机理. 采用相同的方法合成了NaY(MoO₄)₂:Eu³⁺荧光体,该荧光材料在612 nm处有一个强的发射峰,可用作白色发光二极管的红色磷光剂. 此外,微波辅助水热-煅烧法可能发展成为制备其他花状稀土钼酸盐的有效途径.     

BaZr(BO3)2:Eu的合成及发光性能研究

用硝酸盐热分解法成功制备了BaZr(BO₃)₂:Eu(Eu³⁺的掺杂量为摩尔分数5％)荧光材料，并研究了其在254及147nm光束激发下的发光特性.254nm光束激发下的发射主峰位于612nm处，归属于Eu³⁺的⁵D₀—⁷F₂的电偶极跃迁，但在147nm光束激发下的发射主峰位于592nm处，归属于Eu³⁺的相似文献   

Delta-P1近似漫反射光学模型的二阶参量灵敏度

基于Delta-P₁近似漫反射光学模型, 推导了双点源近似下空间分辨漫反射解对于Henyey-Greenstein散射相函数的二阶参量γ的灵敏度表达式, 研究了参量γ对漫反射分布的影响. 研究表明, 与漫射近似模型相比, Delta-P₁近似漫反射光学模型不仅含有散射相函数的二阶参量γ, 而且在弱吸收或强吸收的情况下, 参量γ对于光源附近(ρ<1.0 mm)的空间分辨漫反射都存在较大的影响(极值大于30%). 因此利用γ研究漫反射光分布对于获取组织光学信息具有重要的意义.     

低阈值温度调谐PPMgLN红外光参量振荡

研究了温度调谐下周期极化镁掺杂铌酸锂晶体的红外光参量振荡特性。采用外电场短脉冲极化技术,在大小为7.0mm×50.0mm×1.0mm的Z切高镁掺杂(摩尔分数0.05)铌酸锂上制备出了准相位匹配光学微结构器件,极化周期为30.0μm。以输出波长为1064nm的声光调QNd:YAG固体激光器作为基频泵浦光开展了光参量振荡研究。实验表明:泵浦该PPMgLN晶体,实现了室温下低阈值红外光参量振荡产生,阈值功率仅为45mW(重复频率1kHz)。在泵浦输入功率为225mW时,有36mW信号光输出,转换效率达到16.0%,通过调谐晶体温度(20~180℃),获得了调谐范围为1503~1550nm波段的OPO信号光,实现了低阈值可调谐红外光的稳定输出。     

特定位点上CO2与(TiO2)n团簇相互作用的第一性原理研究

本文基于密度泛函理论系统地研究了(TiO₂)_n团簇上二氧化碳(CO₂)的吸附和活化性质. 计算结果表明,CO₂更倾向于吸附在(TiO₂)_n团簇的桥氧原子上,形成“化学吸附”碳酸盐络合物. 而CO更倾向于吸附到末端Ti-O的Ti原子上. 发现计算得到的碳酸盐振动频率值与实验获得的结果非常吻合,这表明配合物中CO₂的几何构型与其线性型相比,有微小的弯转. 通过对电子结构、电荷密度、电离势、HOMO-LUMO以及态密度的分析,证实了CO₂与团簇之间的电荷转移以及相互作用. 从预测的能量分布图来看,(TiO₂)_n团簇上的CO₂活化与结构密切有关,相比于块体的TiO₂,CO₂在团簇结构上更易于吸附和活化.     

氧氩比对SnO2/Ag/SnO2透明导电膜光电性能的影响

在室温及不同的氧氩比条件下,采用射频磁控溅射Ag层和直流磁控溅射SnO₂层,在载玻片衬底上制备出了SnO₂/Ag/SnO₂多层薄膜.用霍尔效应测试仪、四探针电阻测试仪和紫外-可见-近红外光谱仪等表征了薄膜的电学性质和光学性质.实验结果表明:当氧氩比为1:14时,所制得的薄膜的光电性质优良指数最大,为1.69×10^-2 Ω^-1;此时,薄膜的电阻率为9.8×10^-5 Ω·cm,方电阻为9.68 Ω/sq,在400~800 nm可见光区的平均光学透射率达85%;并且,在氧氩比为1:14时,利用射频磁控溅射Ag层和直流磁控溅射SnO₂层在PET柔性衬底上制备出了光电性质优良的柔性透明导电膜,其在可见光区的平均光学透过率达85%以上,电阻率为1.22×10^-4 Ωcm,方电阻为12.05 Ω/sq.     

LiFexMn1-xPO4固溶体的密度泛函理论与电化学研究

本文用DFT计算方法研究了LiFe_xMn_1-xPO₄的热力学稳定性和嵌/脱锂电位. 结果表明,LiFe_xMn_1-xPO₄固溶体的自由能比相分离的LiFePO₄/LiMnPO₄混合物略高,这两种形式可能在实际LiFe_xMn_1-xPO₄材料中共存. 计算表明,LiFe_xMn_1-xPO₄固溶体的嵌/脱锂电位随锰/铁比以及过渡金属离子的空间排列而变化,并用计算结果解释了放电曲线的形状. 采用固相反应法合成了LiFe_xMn_1-xPO₄材料并研究了其电化学性质,实验中观察到附加的放电平台,其出现可能与LiFe_xMn_1-xPO₄固溶体的存在有关.     

Effect of a periodic magnetic field on phase matching condition in second harmonic generation at interactions of laser-plasma

In this paper, the process of second harmonic generation (SHG) is studied in underdense plasma in the presence of a periodic magnetic field. It is shown that the difference of momentums of photon of second harmonic and two photons of main wave can be provided by momentum of everyone of Fourier components of periodic magnetic field so that momentum of nth Fourier component can be chosen by . It is also proven that the highest efficiency of second harmonic generation will be provided by the first Fourier component of periodic magnetic field . It is revealed that periodic magnetic field can produce longitudinal waves at and as well.     

Enhancement of second harmonic generation efficiency: Growth and characterization of magnesium(II)-doped tetrakis(thiourea)nickel(II) chloride crystals

The influence of magnesium doping on the properties of tetrakis(thiourea)nickel(II) chloride crystals has been described. The reduction in the intensity observed in powder X-ray diffraction of doped specimen and slight shifts in vibrational frequencies confirm the lattice stress as a result of doping. Surface morphological changes due to doping of the alkaline earth metal are observed by scanning electron microscopy. The incorporation of Mg(II) into the crystal lattice was confirmed by energy dispersive X-ray spectroscopy. Lattice parameters are determined by single crystal XRD analysis. The thermogravimetric and differential thermal analysis studies reveal the purity of the materials and no decomposition is observed up to the melting point. The crystal is further characterized by Kurtz powder technique and dielectric studies.     

Role of polytypism and degree of hexagonality on the photoinduced optical second harmonic generation in SiC nanocrystalline films

Photoinduced optiсal second harmonic generation was studied in nanocrystalline SiC films prepared by the method of direct ion deposition. For the studies were chosen three types of polytypes (with different degree of hexagonality) – 24R with degree hexagonality G=25, 27R-G=44, 33R with – G=36. The bicolor photoinduced treatment was performed by the wavelengths 1064nm/532 nm by 15 ns YAG:Nd laser. The efficiency of the output SHG was evaluated by ratio of the corresponding signal intensities with respect to the references and by the time delay between the SHG and the fundamental maxima. Explanation of the observed effect is given within a framework of the occurrence of the nano-trapping levels in the film crystalline interfaces.     

Comparative investigation of long-wave infrared generation based on ZnGeP2 and CdSe optical parametric oscillators

Long-wave infrared(IR) generation based on type-II(o→e+o) phase matching ZnGeP 2(ZGP) and CdSe optical parametric oscillators(OPOs) pumped by a 2.05 μm Tm,Ho:GdVO 4 laser is reported.The comparisons of the birefringent walk-off effect and the oscillation threshold between ZGP and CdSe OPOs are performed theoretically and experimentally.For the ZGP OPO,up to 419 mW output at 8.04 μm is obtained at the 8 kHz pump pulse repetition frequency(PRF) with a slope efficiency of 7.6%.This ZGP OPO can be continuously tuned from 7.8 to 8.5 μm.For the CdSe OPO,we demonstrate a 64 mW output at 8.9 μm with a single crystal 28 mm in length.     

Influence of transition metal doping on tris(thiourea)zinc(II) sulphate crystals

Optical, thermal and dielectric properties of Ni(II)-doped tris(thiourea)zinc(II) sulphate single crystals grown by slow evaporation solution growth technique has been investigated. The lattice parameters of the as-grown crystals were obtained by single crystal X-ray diffraction analysis. The modes of vibrations of different functional groups present were identified by FT-IR studies. The surface morphological changes are observed in the doped specimen. The structure and the crystallinity of the material were confirmed by powder X-ray diffraction analysis. The UV–vis optical absorption spectrum shows the lower optical cut-off at ∼284 nm and the crystals are transparent in the entire visible region. The relative second harmonic generation efficiency measurements reveal the enhancement of efficiency by doping with small quantities of Ni(II).     

AgGa(Se1-xSx)2晶体组分和光学性能

制备了组分ｘ＝０．２,０．５,０．７５的ＡｇＧａ（Ｓｅ１－ｘＳｘ）２单晶体。报道了它的一些光学性能。计算表明,如采用１．０６μｍ光源泵浦Ａ（ｇＧａ（Ｓｅ１－ｘＳｘ）２晶体的Ⅰ型光能量振荡,当组分ｘ＝０．６５时便可获得１．４－１２μｍ连续调谐中红外光谱。     

Anisotropy of magnetization-induced surface optical second harmonic generation from Co doped rutile TiO2

We have investigated the surface magnetization anisotropy of 5 at% Co doped rutile TiO₂ (1 1 0) using magnetization-induced optical second harmonic generation (MSHG) in the longitudinal Kerr configuration with an incident beam angle of 4°. The MSH intensity pattern from the Co:TiO₂ without surface Co clusters showed two anisotropic lobes at the second harmonic photon energy of 2?ω=3.13 eV. Since MSH intensity is proportional to surface magnetization, the result indicates an anisotropy of the surface magnetization of Co:rutile TiO₂ (1 1 0). This confirms the possibility that 5 at% Co:rutile TiO₂ (1 1 0) is a ferromagnetic dilute magnetic semiconductor at its surface, as proposed in our previous paper.     

3,3′-Benzene-1,4-diylbis[1-(substituted)phenylprop-2-en-1-one] derivatives: A new class of materials for third-order nonlinear optical applications

We have investigated the third-order nonlinear optical parameters of Bischalcones embedded in DMF solution and in solid PMMA matrix, by Z-scan technique using nanosecond laser pulse trains at 532 nm. Z-scan results reveal that the Bischalcones exhibits negative nonlinear refractive index as high as 10⁻¹¹ esu. The molecular two-photon absorption cross-section of Bischalcones were of the order 10⁻⁴⁶ cm⁴ s/photon, which is nearly two orders of magnitude larger than that of Rhodamine 6G which is 10⁻⁴⁸ - 10⁻⁵⁰ cm⁴ s/photon. We found that, the two-photon absorption (TPA) is the dominating nonlinear process leading to nonlinear absorption in both the cases in solution and as well as in solid medium. Based on TPA process, the Bischalcones exhibit good optical power limiting of nanosecond laser pulses at the input wavelength. The nonlinear optical parameters found to increase on enhancing the strength of the electron donor groups indicating the dependence and importance of electron donor/acceptor units on third-order nonlinear optical susceptibility χ⁽³⁾.     

Potassium doping effect on the lattice softening and electronic structure of Ba(1-x)K(x)Fe(2)As(2) probed by X-ray absorption spectroscopy

Ba(1-x)K(x)Fe(2)As(2) superconducting samples (x = 0, 0.2, 0.4, 0.5) were synthesized by the solid-state reaction method. In this contribution the doping effect of potassium on the lattice dynamics in this newly discovered Ba(1-x)K(x)Fe(2)As(2) superconductor has been investigated by extended X-ray absorption fine-structure spectroscopy. The analysis shows that with potassium doping an increased disorder in the iron layers is mainly related to the softening of the Fe-Fe bond. Information about the electronic structure of these materials has also been obtained by looking at the X-ray absorption near-edge structure spectra that point out the presence of holes in the Fe-3d/As-4p hybridized orbital of the BaFe(2)As(2)-based system.