Mg掺杂InxGa1-xN薄膜的磁控溅射法制备和表征

本文采用磁控溅射法用In2O3靶、Ga2O3靶、Mg靶在Si片上制备出InxGa1-xN薄膜和Mg掺杂的InxGa1-xN薄膜。薄膜中的In组分随着Mg的掺杂而减少,因为Mg的掺杂抑制了In-N键的形成,并增加了Ga进入薄膜的机会。通过EDS对Mg掺杂的InxGa1-xN薄膜的分析表明,有1.4%的Mg组分被成功地注入进InxGa1-xN薄膜。电学性能分析表明 In0.84Ga0.16N 和Mg掺杂的 In0.1Ga0.9N薄膜导电类型由n型转变为p型,而且Mg掺杂的 In0.1Ga0.9N薄膜的空穴浓度和电子迁移率分别为 2.65×1018 cm?3 和3.9 cm2/Vs。     

Ir-Rh合金力学性能的第一性原理计算

采用基于密度泛函理论的第一性原理分析方法,用虚拟晶格近似方法计算了Ir-x Rh (x=0、1、2、3、4、5、6、7、8、9、10、12、15、17、20、22、25、27、30)合金的晶格参数、体积模量、剪切模量、杨氏模量等力学参数。通过计算焓变值、电子态密度、能带结构从电子角度分析Rh掺杂对Ir-Rh合金力学性能的影响。结果表明：在Ir中掺杂少量Rh,能够提高材料的强度和硬度,在Ir-5Rh处达到顶点,之后随着Rh含量增加略有下降后继续升高,在Ir-10Rh处达到最大值,且数值与Ir-5Rh基本一致;随着Rh含量的增加,焓变值的绝对值由0.186 eV逐渐增加到0.634 eV,Ir-Rh合金热力学稳定性提高。另外,Ir-Rh合金的态密度、能带结构结果表明随着Rh含量的增加,键能升高,Ir-Rh合金脆性逐渐增大。     

Structural stability, electronic and optical properties of Ni-doped 3C-SiC by first principles calculation

Structural stability along with the electronic and the optical properties of intrinsic 3C-SiC and Ni-doped 3C-SiC were studied by the first principles calculation. For the Ni-doped 3C-SiC, substitution of Ni in Si sub-lattice is energetically more favorable than that in C sub-lattice. Some new impurity energy levels appear in the band gap of Ni-doped 3C-SiC, which can improve the conductivity of 3C-SiC. The imaginary part of the dielectric function of Ni-doped 3C-SiC has three remarkable peaks at 0.69 eV, 2.35 eV, and 4.16 eV. This reveals that doping with Ni can improve the photo-absorption efficiency of 3C-SiC. In the absorption spectrum of Ni-doped 3C-SiC, the absorption edge red-shifts towards the far-infrared region. Furthermore, three new absorbing peaks emerge in the near-infrared region, visible region, and middle-ultraviolet region. These features confer Ni-doped 3C-SiC qualifications of a promising optical material.     

Absorption and fluorescence spectra of gallium phosphide（GaP） nanoparticles

The optical absorption spectrum ranging from 200 to 800 nm and fluorescence spectra ranging from 300 to 650 nm of GaP nanoparticles at room temperature were reported. From the optical absorption spectrum it is inferred that the GaP nanoparticles exhibit a direct transition of about 410 nm （3.02 eV） and an indirect transition around 480 nm （2.58 eV）. In addition, an absorption peak at about 308 nm （4.02 eV） corresponding to the direct transition at higher energy was observed. The absorption peak was attributed to the transition from the spin-orbit-split valence band to the lowest conduction band along the A direction. By observing the fluorescence of the GaP nanoparticles, it follows that multiple emission bands corresponding to the violet, blue, and yellow light are shown peaking at about 400.4-414.1 nm （3.097-2.994 eV）, 450.1-466.8 nm （2.755-2.656 eV）, and 582.4 nm （2.129 eV）, respectively. The violet and blue light emissions are ascribed to the direct and indirect transitions from conduction band to valence band of the GaP nanoparticles. As to the weak yellow emission, it may be attributed to the radiative recombination from defect centers. The spin-orbit-splitting of the GaP nanoparticles is determined as about 100 meV.     

Ga1-ＸTiＸSb(Ｘ= 0.25, 0.50, 0.75)电学、磁学及光学性质的第一性原理研究

直接带隙半导体锑化镓（GaSb）凭借其优异的性能在光纤通信、光电器件等领域具有应用价值。为了探索GaSb在光电器件中及新的自旋电子学材料的潜在应用,采用第一性原理计算了不同Ti掺杂浓度的GaSb（Ga1-xTixSb,其中X为Ti原子的掺杂浓度百分比）的电学、磁学及光学性质。计算结果表明：Ga1-xTixSb的能带结构和态密度在费米能级附近产生自旋劈裂并形成净磁矩,使Ga1-xTixSb(X=0.25, 0.50, 0.75)分别表现为半金属铁磁体、稀磁半导体、磁性金属。Ga1-xTixSb优化后晶格常数变大;Ga1-xTixSb的折射率、反射率、吸收系数发生红移且在中远红外波段光吸收系数高于GaSb;Ga1-xTixSb随着Ti掺杂浓度的增加对中远红外波段光子的吸收效果变得更好。计算结果为拓展GaSb基半导体材料在红外探测器、红外半导体激光器等领域的应用以及新的自旋电子学材料的发现提供理论参考。     

Synthesis and optical properties of novel donor–acceptor poly(phenyleneethynylene)s containing quinoxaline

π-Conjugated polymers consisting of donor–acceptor repeating units often show a low band gap and hence have a good adsorbing efficiency of solar energy. Based on this fact, two novel π-conjugated polymers, PPE-1 and PPE-2, composed of electron-donating phenyl rings and electron-accepting quinoxaline units were prepared via Sonogashira polycondensation. The copolymers were characterised by NMR, FT-IR, GPC, TGA, UV and PL. These copolymers are thermostable and film forming. The PPE-1 and PPE-2 exhibited a decreased optical band gap (2.39 eV and 2.30 eV, respectively) compared to PPE homopolymer. And they showed red-shifted UV–vis absorption peak comparison with that of pure PPE. The absorption peak and PL emission peak of polymers are both red-shifted in solid state compared to polymers in solution due to strong inter-chain π–π interactions. Furthermore, the PL emission intensity of these copolymers is almost completely quenched when copolymers were blended with C60. The HOMO of two polymers estimated from CV is clearly lower in energy than MEH-PPV. This indicates that PPE-1 and PPE-2 are more oxidatively stable than MEH-PPV. The result shows that both PPE-1 and PPE-2 are useful for polymer solar cells.     

Anisotropy of optical properties of hexagonal RMnO3 Manganites (R = Ho, Er, Tm, Yb)

The evolution of real and imaginary parts of the complex permittivity of hexagonal single crystals of RMnO₃ manganites (R = Ho, Er, Tm, Yb) differing in the radius of rare-earth ion r _R has been studied using spectroscopic ellipsometry in the range of 0.5–5.0 eV at room temperature. Spectra of dielectric functions show a strong polarization dependence. The optical-absorption edge for polarization E ⊥ c is determined by the intense narrow peak at 1.6 eV, whereas for polarization E ‖ c, the peak is shifted toward high energies by 0.15–0.20 eV and its intensity is suppressed greatly. It has been shown that, when r _R decreases, the energy position of the intense peak at 1.6 eV in the spectrum of the imaginary part of the dielectric function for polarization E ⊥ c shifts toward low energies by no more than 0.1 eV, which reflects changes in the local surroundings of the Mn³⁺ ion. For the both polarizations, a broad absorption band with the center at 2.4 eV has been revealed; the band was detected earlier in the antiferromagnetic phase in nonlinear spectra upon the optical generation of the second harmonic. Spectra of permittivity have been analyzed within available concepts on the electronic structure of hexagonal RMnO₃ compounds and have been compared with corresponding spectra of previously studied orthorhombic RMnO₃ compounds.     

K掺杂正交相Ca2Si电子结构和光学性质的第一性原理计算

采用第一性原理的平面波赝势方法和广义梯度近似(GGA),对K掺杂正交相Ca2Si前后的电子结构和光学性质进行比较分析。计算表明,掺K后正交相Ca2Si的能带向高能方向发生了偏移,形成直接带隙的p型半导体,禁带宽度为0.4318 eV,光学带隙变宽;掺杂K后价带主要是Si的3p态,Ca的3d、4s态以及K的3p、4s态的贡献。并利用计算的能带结构和态密度分析了K掺杂正交相Ca2Si前后的复介电函数、能量损失函数、反射光谱及吸收光谱,结果显示掺K增强了材料对太阳光谱中红外波段的能量利用。研究结果说明掺杂是改变材料电子结构和光电性能的有效手段,为Ca2Si材料光电性能的开发与应用提供了理论依据。     

Microstructures and electrical responses of pure and chromium-doped CaCu3Ti4O12 ceramics

Pure and chromium-doped CCTO (CaCu₃Ti₄O₁₂) ceramics were prepared by a conventional solid-state reaction method, and the effects of chromium doping on the microstructures and electrical properties of these ceramics were investigated. Efficient crystalline phase formation accompanied by dopant-induced lattice constant expansion was confirmed through X-ray diffraction studies. Scanning electron microscopy (SEM) results show that doping effectively enhanced grain growth or densification, which should increase the complex permittivity. The dielectric constant reached a value as high as 20,000 (at 1 kHz) at a chromium-doping concentration of 3%. The electrical relaxation and dc conductivity of the pure and chromium-doped CCTO ceramics were measured in the 300-500 K temperature range, and the electrical data were analyzed in the framework of the dielectric as well as the electric modulus formalisms. The obtained activation energy associated with the electrical relaxation, determined from the electric modulus spectra, was 0.50-0.60 eV, which was very close to the value of the activation energy for dc conductivity (0.50 ± 0.05 eV). These results suggest that the movement of oxygen vacancies at the grain boundaries is responsible for both the conduction and relaxation processes. The short-range hopping of oxygen vacancies as “polarons” is similar to the reorientation of the dipole and leads to dielectric relaxation. The proposed explanation of the electric properties of pure and chromium-doped CCTO ceramics is supported by the data from the impedance spectrum.     

INVESTIGATION ON THE VALENCE STATE OF Ce ATOM IN BULK AND NANOCRYSTAL CeO2 BY X-RAY ABSORPTION AND PHOTOEMISSION

1. IntroductionRare earth oxides are potentially useful Inaterials for various optical and electronicapplications such as optical waveguides, optical filters, and capacitors. Nanocrystallinerare earth oxides, RE.Oy, where RE=Ce, Pr, Tb etc. x=1 or 2 and y=2 or 3, are playingan increasingly important role in solid state physics, chemistry, materials science, and evenbiologylll. The ability to synthesis nanocrystals of high quality and to understand themicrostructure properties in the nanocr…     

Photophysics properties of blue-emitting polymers

We report on an extensive spectroscopic study of thin films of two blue-emitting π-conjugated polymers (PCP), namely ladder-type poly-para-phenylene (mLPPP) and polyfluorene (PFO). In our work, we employed several continuous-wave (cw) spectroscopic techniques, such as absorption, photoluminescence (PL), photoinduced absorption (PA) and PA detected magnetic resonance (PADMR). We have obtained PA spectra measured over a very broad spectral range from 0.05 to 2.5 eV and identify PA bands related to triplet excitons and charged polarons, respectively. We found that the low energy polaron PA band, P₁ peaks at unusually low photon energy, indicative of small relaxation energy for polarons in these materials. Similar results were obtained for high-mobility, highly ordered films of regio-regular poly-hexyl-thiophene (RR-P3HT), where the polarons are delocalized in two dimensions. In fact, the P₁ band is so low that it overlaps in photon energy with the photoinduced infra-red active vibrations (IRAVs) in the PA spectrum, consequently, this leads to the formation of anti-resonances between IRAVs and the electronic band, which are sharp lines that appear as dips superimposed on the PA band.The spin 1/2 PADMR technique takes advantage of the dependence of the polaron recombination rate on the spin state of the recombining pairs of polarons. The origin of the spin-dependent recombination rate is a considerable difference in nature between singlet and triplet excitons in polymers, which are the two possible by-products of oppositely charged polaron recombination. The motivation for the PADMR study is the great importance of spin-dependent formation cross-sections to commercial light emitting diodes (LED) application. These cross-sections directly determine the maximum possible electroluminescence quantum efficiency (ELQE) for LEDs that are made from these polymers. We found that the ELQE may approach 60% for the blue-emitting polymers.     

激光增材制造Ti6Al4V点阵结构的抗压吸能特性

人体骨骼受到碰撞后的断裂过程伴随着能量吸收,多孔骨植入体的设计需考虑结构的抗压吸能特性。在空间尺寸(20 mm×20 mm×30 mm)内,通过拓扑优化设计和激光增材制造技术制备不同胞元尺寸和相对密度的Ti6Al4V点阵结构,采用熔池监控、单向压缩实验和有限元仿真方法,探究了点阵结构的表面质量、断裂形变规律和吸能特性。结果表明,点阵结构的结构参数受熔池温度场和粉末支持力的影响;点阵结构的抗压行为遵循弹脆性变化规律,断裂带与制造方向呈45度;点阵结构的断裂机制为韧性断裂,裂纹沿内部微孔洞分布方向扩展;能量吸收能力与相对密度成正比关系,与胞元尺寸成反比;能量吸收效率与相对密度成反比,与胞元尺寸均成正比关系。     

Zn1-xCoxO纳米稀磁半导体的光催化性能

通过水热法合成了不同掺杂比例的一维Zn1-xCoxO(x=0,0.03,0.06和0.09)纳米棒,并通过X射线衍射(XRD)、高分辨透射电镜(HRTEM)、紫外可见光吸收光谱(UV-vis)和振动样品磁强计(VSM)等研究了样品的晶体结构、形貌、磁性能、光吸收性能和光催化性能。结果表明:不同掺杂比例的Zn1-xCoxO均为结晶良好的六方纤锌矿结构,Co2+以替代Zn2+的形式进入到ZnO晶格中。样品形貌为一维纳米棒状结构,分散性良好。Co掺杂ZnO使得样品的能带隙减小,可见光吸收增加。掺杂样品在室温下具有明显的铁磁性,掺杂样品能增强降解有机染料罗丹明B(RhB)的光催化活性。     

Structural,Optical, and Electrical Properties of Zn-Doped CdO Thin Films Fabricated by a Simplified Spray Pyrolysis Technique

Thin films of zinc-doped cadmium oxide with different Zn-doping levels(0, 2, 4, 6, and 8 at%) were deposited on glass substrates by employing an inexpensive, simplified spray technique using perfume atomizer at relatively low substrate temperature(375 °C) compared with the conventional spray method. The effect of Zn doping on the structural,morphological, optical, and electrical properties of the films was investigated. XRD patterns revealed that all the films are polycrystalline in nature having cubic crystal structure with a preferential orientation along the(1 1 1) plane irrespective of Zn-doping level. Zn-doping level causes a slight shift in the(1 1 1) diffraction peak toward higher angle. The crystallite size of the films was found to be in the range of 28–37 nm. The band gap value increases with Zn doping and reaches a maximum of 2.65 eV for the film coated with 6 at% Zn doping and for further higher doping concentration it decreases.Electrical studies indicate that Zn doping causes a reduction in the resistivity of the films and a minimum resistivity of15.69 X cm is observed for the film coated with 6 at% Zn.     

溶胶-凝胶法制备La1-xSrxMnO3及其电磁性能研究

采用溶胶凝胶法,制备了La_1-xSr_xMnO₃(LSMO)纳米微粉。探究了Sr^₂₊的掺杂量对LSMO晶体结构、磁学性质、电磁特性和微波吸收性能的影响。结果表明,随Sr^₂₊含量的升高,样品的晶格常数和Mn-O-Mn键角增大,平均晶粒尺寸逐渐下降,样品出现从反铁磁性向铁磁性的转变,复介电常数呈先增大后减小的趋势。在2~18GHz内,x=0的样品在厚度为2mm时有最佳吸波效果,反射率小于-10dB对应的有效吸波频段为12.5~18GHz;Sr^₂₊的掺杂可使吸波频段有效的向低频移动,在X波段内,x=0.2的样品在厚度为2.3mm时的有效带宽达2.6GHz,证明LSMO是一种性能优异的介电损耗型吸波材料。     

UV and VUV optical excitations in wide band gap materials doped with rare earth ions: 4f–5d transitions

From the point of view of luminescence applications, large band gap materials such as fluoride compounds are suitable matrices into which a small concentration of foreign ions called activators can be incorporated. To improve the knowledge of the optical properties of the overall system, the investigation of the different interactions of UV and VUV electromagnetic radiations with the condensed matter was undertaken. The excitation of the luminescence induced in rare earth ion activators doped in LiYF₄, LaF₃ and YF₃ was recorded in a wide continuous spectral region from 5 to 15 eV using synchrotron radiation as a photon source. The main interest of this work was focused on the localization in energy of the different photon absorption mechanisms occurring in these fluoride compounds doped with rare earth ions.     

通过氢还原热处理提升TiO2薄膜的抗菌性能

提升在可见光区间的抗菌效率一直是二氧化钛(TiO₂)抗菌性能研究的重要方向。采用脉冲激光沉积(PLD)制备TiO₂薄膜,并通过氢还原热处理的方法提升TiO₂表面的氧空位浓度从而增强其抗菌性能。结果发现,在以单晶氧化钇稳定的氧化锆(YSZ)为衬底时,生长的TiO₂薄膜为高度择优取向的锐钛矿相。生长温度越高,锐钛矿相的XRD衍射峰越强,薄膜越致密。将在600℃下生长的350 nm厚的TiO₂薄膜进行抗菌性能测试,发现其抗菌率约为86%。对样品进一步在4%H2氛围下进行还原处理,发现其抗菌率提升到约为97%。通过XPS、UV-Visible和PL测试,发现TiO₂经过还原热处理后在其表面形成更多的氧空位,在TiO₂带隙中形成氧空位缺陷能级,导致在可见光区域吸光性能增强,使其具有更高的抗菌性能。通过氢还原过程调控材料的缺陷组成,并研究TiO₂薄膜的光催化抗菌性能及抗菌机理。这种简易的调控TiO₂光吸...     

共溅射制备稀土镱掺杂Zr基非晶合金薄膜

Zr基非晶合金的实际应用受到材料本证脆性以及苛刻的制备条件的阻碍,这与其缺乏滑移剪切带和有限的非晶形成能力密切相关。因此,本文通过磁控共溅射成功制备了稀土镱(Yb)掺杂Zr基非晶合金薄膜,采用扫描电子显微镜(Scanning electron microscope, SEM)、能谱分析(Energy dispersive spectrometer,EDS)、X射线衍射(X-ray diffraction, XRD)和接触角测试仪等测试手段研究了(Zr₄₈Cu₄₄Al₈)_1-xYb_x(x.at%)合金的非晶形成能力及薄膜性能与稀土掺杂浓度的关系。结果表明：掺杂Yb原子浓度为9.37 at%时合金体系具有最强的非晶形成能力。随着稀土Yb溅射功率的增加,XRD低角度出现的预峰逐渐消失,膜层由单相Zr基非晶演变成双相非晶,特别是当功率大于50 W时XRD中出现新的非晶衍射峰,该衍射峰强度随功率增加而增强,因此获得单相Zr基非晶薄膜层的最佳掺杂功率为10 W,此时膜层中稀土元素均匀分布。同时,非晶薄膜表面粗糙度随Yb靶溅射功率增加出现极值点,30 W时薄膜对应的接触角为104.9°,呈现疏水性能。因此,稀土Yb掺杂对Zr基非晶形成能力和薄膜性能产生了显著影响。     

元素掺杂对Bi电迁移影响的第一原理计算

应用第一原理方法研究通过元素掺杂来抑制SnBi无铅焊料中Bi的电迁移问题.在SnBi体系中掺杂zn和Sb元素,通过用近弹性带方法计算掺杂体系中Bi元素的扩散能垒.结果表明:加入Sb之后,Bi的扩散能垒由原来的0.32 eV升高到0.46 eV,扩散激活能由原来的1.14 eV升高到1.18 eV;加入Zn后,Bi的扩散能垒由原来的0.32 eV升高到0.48 eV,扩散激活能由原来的1.14 eV升高到1.22 eV.由此可得,Zn和Sb的加入都能够提高Bi的扩散激活能,起到抑制扩散的作用.通过分析态密度可知:加入Zn和Sb后,体系中Sb与Bi的p态曲线几乎完全重合,比Sn与Bi的p态曲线重合度高很多,说明sb和Bi的共价键作用很强,且比Sn-Bi的共价键作用强,从而增加Bi的扩散能垒.同样,Zn和Bi的p态曲线重合度也比Sn和Bi的曲线重合度高很多,表明Zn-Bi的共价键同样比sn-Bi的共价键强,所以Zn的加入同样增加Bi的扩散能垒.总结说来,Sb和zn的掺杂能够抑制SnBi焊料中Bi的电迁移.     

Effects of Indium Doping on the Properties of Cd1-xMnxTe Crystals

通过近红外和红外透过谱表征,确定出掺铟后碲锰镉晶体透过率迅速下降,这是晶格吸收和自由载流子吸收共同作用的结果;而光致发光谱的分析结果表明,掺杂后施主-受主对峰增加,受主束缚激子峰减弱,且随着In含量的增加,受主束缚激子峰消失,只剩下施主-受主对峰。这一系列变化是因为替代的In原子作为施主补偿了Cd空位的缘故。拉曼光谱的测量显示,In掺杂导致"类CdTe"的纵向光学声子峰减弱;而磁学的测试结果则说明In的引入几乎不引起碲锰镉晶体磁化强度的变化。