PrB6电子结构及光学性能的第一性原理研究

本文采用基于第一性原理的密度泛函理论(DFT)赝势平面波方法,系统研究了稀土PrB6的电子结构、自旋极化态密度和光学性质,并在此基础上预测了PrB6薄膜的太阳辐射屏蔽性能。研究发现：PrB6属于金属导体材料,其费米面附近的能带主要由B的2p和Pr的4f层的电子态构成;PrB6对近红外辐射具有较高的反射率和较强的吸收;PrB6薄膜的理论透过率曲线在可见光区呈“吊铃”型分布,其不仅具有较好的可见光透过率而且对紫外和近红外辐射具有较强的屏蔽性能。此研究结果将为PrB6光电材料的设计和应用提供理论依据。     

PrB_6电子结构及光学性能的第一性原理研究

本文采用基于第一性原理的密度泛函理论(DFT)赝势平面波方法,系统研究了稀土PrB_6的电子结构、自旋极化态密度和光学性质,并在此基础上预测了PrB_6薄膜的太阳辐射屏蔽性能.研究发现:PrB_6属于金属导体材料,其费米面附近的能带主要由B的2p和Pr的4f层的电子态构成;PrB_6对近红外辐射具有较高的反射率和较强的吸收;PrB_6薄膜的理论透过率曲线在可见光区呈"吊铃"型分布,其不仅具有较好的可见光透过率而且对紫外和近红外辐射具有较强的屏蔽性能.此研究结果将为PrB_6光电材料的设计和应用提供理论依据.     

Ti0.33WO3电子结构和太阳辐射屏蔽性能第一性原理研究

节能减排已成为当今社会发展的主题,对节约能源、提高太阳能的高效综合利用的新型窗用透明隔热材料的理论设计和研究尤其重要.本文采用基于密度泛函理论的计算方法,研究了六方相三氧化钨Ti掺杂前、后的晶格参数、电子能带结构、形成能和光学性质.研究结果表明,Ti掺杂后晶格体积增大,系统能量降为负值,体系具有更好的稳定性;掺杂后电子能带结构发生很大的变化,但材料仍保持n型电导率;随之,其光学性质也发生改变,掺杂前h-WO3无近红外吸收性能,掺杂后的Ti0.33WO3具有很强的近红外吸收性能.在此基础上研究了Ti掺杂h-WO3前、后的太阳辐射屏蔽性能,掺杂前无太阳辐射屏蔽性能;掺杂后的Ti0.33WO3薄膜具有可见光高透明、近红外屏蔽的性能.计算结果为Ti掺杂h-WO3在窗用透明隔热材料方面的研究提供了理论依据.     

In2O3/SnO2薄膜的制备及光谱反射性能研究

开展了在伪装网基布上镀In₂O₃/SnO₂薄膜的性能研究,系统分析了薄膜厚度对其光谱反射性能的影响;总结了薄膜厚度对In₂O₃/SnO₂薄膜表面形貌、光谱反射辐射性能的影响规律,为In₂O₃/SnO₂薄膜的红外伪装应用奠定了基础理论和实验依据. 关键词： 2O₃/SnO₂薄膜')" href="#">In₂O₃/SnO₂薄膜 红外反射特性 红外发射率 可见光—近红外透过率     

高重复频率激光脉冲作用下KTP晶体中的灰迹

采用波长为1 064 nm/532 nm、脉宽6 ns(FWHM)的高重复频率调Q激光,研究了磷酸氧钛钾(KTP)晶体中灰迹的产生机理,以及色心密度对灰迹的影响。晶体透过率表征了色心密度,根据透过率与色心密度的关系以及色心密度对灰迹产生的决定作用,定义临界灰迹密度,当晶体透过率高于此值时可安全运行,而低于此值时,为避免晶体发生灾难性损伤应立即停止运行。实验结果表明:灰迹不仅大量吸收紫外及可见光能量,而且大量吸收近红外波段能量,这为灰迹的在线监测提供了一种监测方法。     

高重复频率激光脉冲作用下KTP晶体中的灰迹

采用波长为1 064 nm/532 nm、脉宽6 ns(FWHM)的高重复频率调Q激光,研究了磷酸氧钛钾(KTP)晶体中灰迹的产生机理,以及色心密度对灰迹的影响。晶体透过率表征了色心密度,根据透过率与色心密度的关系以及色心密度对灰迹产生的决定作用,定义临界灰迹密度,当晶体透过率高于此值时可安全运行,而低于此值时,为避免晶体发生灾难性损伤应立即停止运行。实验结果表明：灰迹不仅大量吸收紫外及可见光能量,而且大量吸收近红外波段能量,这为灰迹的在线监测提供了一种监测方法。     

还原石墨烯光学波段复折射率及消光性能研究

在对氧化和还原石墨烯近紫外到近红外波段反射率谱测量的基础上,利用Kramers-Kronig关系计算其复折射率,并反推反射率与光谱分析确定误差水平;运用T矩阵法计算其在该波段的吸收和消光效率因子,分析其消光和吸收性能.结果表明,反推反射率值与实测值误差在10~(-6)量级,且其吸收谱线特征与复折射率虚部吻合;还原石墨烯的可见光-近红外消光和吸收较强,但紫外消光和吸收较弱;氧化石墨烯在紫外-可见光波段的消光和吸收较强,但在近红外波段迅速减弱.因此,该计算方法在两种材料上适用,且氧化和还原石墨烯均可用作宽波段的光吸收或消光材料,但还原石墨烯近紫外波段以及氧化石墨烯近红外波段的性能有待改善.     

SiO_2/TiO_2复合薄膜的制备及其可见光透过率

采用溶胶凝胶法在载波片上制备了SiO2/TiO2复合薄膜。研究了TiO2含量、热处理温度、热处理时间、薄膜层数及溶胶陈化时间对其可见光透过率的影响。结果表明:复合薄膜的可见光透过率随TiO2含量的增加而降低;当TiO2含量为20%时,薄膜会出现"变白"现象;当热处理温度为80℃时,透过率最高;当TiO2含量为30%时,溶胶陈化时间为3天,镀膜两次,80℃/3h热处理所得到的薄膜透过率可达到基体的100%,耐磨性良好。初步检测显示,该薄膜具有一定的光催化活性。     

温度对AZO薄膜红外辐射性能的影响

随着全球资源的减少和环境的恶化,节能减排已成为人们关注的焦点,具有保温隔热功能的低辐射玻璃成为研究的热点。提高玻璃保温隔热性能最有效的方法就是在其表面涂覆低辐射率层。原材料丰富、导电性能好、可见光透过率高等优势使得Al掺杂ZnO (AZO)薄膜成为最具潜力的低辐射率层。系统研究了温度对AZO薄膜红外辐射性能的影响,分析了变化机理。首先研究了在一定的温度下持续一段时间后,AZO薄膜的红外比辐射率的变化情况。然后研究了在变温环境中红外比辐射率的变化情况。采用直流磁控溅射法在室温下玻璃基片上沉积500 nm厚的AZO薄膜,将薄膜放到马弗炉中进行热处理,在100～400 ℃空气气氛下保温1 h,随炉冷却。采用X射线衍射仪对AZO薄膜进行物相分析,采用扫描电子显微镜观察薄膜表面形貌变化。利用四探针测试法测量AZO薄膜的电阻率,采用红外比辐射率测试仪测试薄膜红外比辐射率, 可见分光光度计测量可见光谱。测试的结果表明,薄膜热处理前后均为六角纤锌矿结构,(002)择优取向。300 ℃及以下热处理1 h后,(002)衍射峰增强,半高宽变窄,晶粒尺寸长大。随着热处理温度的升高,薄膜的电阻率先减小后增大,200 ℃热处理后的薄膜具有最小的电阻率(0.9×10-3 Ω·cm)。热处理温度升高,晶粒长大使得薄膜电阻率降低。热处理温度过高,薄膜会从空气中吸收氧,电阻率下降。薄膜的红外比辐射率变化趋势和电阻率的一致,在200 ℃热处理后获得最小值(0.48)。自由电子对红外光子有较强的反射作用,当电阻率低,自由电子浓度高的时候,更多的红外光子被反射,红外辐射作用弱,红外比辐射率小。薄膜的可见光透过率随着热处理温度的升高先减小后增大,200 ℃热处理后的薄膜的可见光透过率最小,但仍高达82%。这种变化是由于自由电子浓度变化引起的,自由电子对可见光有很强的反射作用。选取未热处理和200 ℃热处理后的样品进行变温红外比辐射率的测量,将样品放在可加热的样品台上,位置固定,在室温到350 ℃的升温和降温过程中每隔25 ℃测量一次红外比辐射率,结果表明,在室温到350 ℃的温度范围内,AZO薄膜的红外比辐射率在升温过程中随着温度的上升而增大,在降温过程中减小,经过整个升、降温过程后,薄膜的红外比辐射率增大。     

紫外增强Lumogen薄膜旋涂法制备及其性能表征

Lumogen薄膜用于固态硅基探测器件CCD紫外增强具有显著的成本和工艺优势。研究旋涂法制备Lumogen薄膜的CCD紫外增强技术,通过对薄膜的光谱分析得到优化的制备工艺。制备的薄膜在可见光波段透过率较高,对紫外波段的光具有较强的吸收,其发射峰位于525 nm,并且激发谱较宽, 涵盖200～400 nm。实验结果表明使用旋涂法制备的紫外增强薄膜,能将紫外光转化为可见光,并且在增强紫外响应的同时,不削弱可见波段的响应,是一种有效增强固态检测器紫外响应的紫外增强薄膜。     

First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material

The 52% energy of the solar radiation is contributed by near-infrared radiation (NIR, 780-2500 nm). Therefore, the material design for the energy-saving smart window, which can effectively shield NIR and has acceptable visible transmittance, is vital to save the energy consumed on the temperature control system. It is important to find a non-toxic stable material with excellent NIR-shielding ability and acceptable visible transmittance. The systematic first-principles study on Li_xSn_yWO₃ (x=0, 0.33, 0.66, and y=0, 0.33) exhibits that the chemical stability is a positive correlation with the doping concentration. After doping, the Fermi-energy upshifts into the conduction band, and the material shows metal-like characteristics. Therefore, these structures Li_xSn_yWO₃ (except the structure with x=0.33 and y=0) show pronounced improvement of NIR shielding ability. Our results indicate that when x=0 and y=0.33, the material exhibits the strongest NIR-shielding ability, satisfying chemical stability, wide NIR-shielding range (780-2500 nm), and acceptable visible transmittance. This work provides a good choice for experimental study on NIR shielding material for the energy-saving window.     

特定折射率材料及光学薄膜制备

根据太阳电池阵激光防护膜性能优化的需要,应用离子辅助电子束双源共蒸工艺方法制备了优化设计所需的特定折射率的薄膜材料并用于制备激光防护膜。测试结果显示:用该工艺方法制备的掺杂材料薄膜的折射率n=1.75,与优化设计所需数值相符;激光防护膜性能优良,太阳辐射能透过率提高6%以上,实现了对该激光防护膜性能的进一步优化。为了使该双源共蒸方法适于大面积薄膜的制备,应用均匀性挡板技术来提高该方法制备大面积薄膜的膜厚均匀性,使制备的掺杂材料薄膜在口径为400 mm时的不均匀性小于2.1%。该双源共蒸方法制备工艺简单、可靠,适于实际工程应用。薄膜性能测试结果与理论优化结果相符,达到预期优化目标。     

A transparent electromagnetic-shielding film based on one-dimensional metal–dielectric periodic structures

In this study, we designed and fabricated optical materials consisting of alternating ITO and Ag layers. This approach is considered to be a promising way to obtain a light-weight, ultrathin and transparent shielding medium, which not only transmits visible light but also inhibits the transmission of microwaves, despite the fact that the total thickness of the Ag film is much larger than the skin depth in the visible range and less than that in the microwave region. Theoretical results suggest that a high dielectric/metal thickness ratio can enhance the broadband and improve the transmittance in the optical range. Accordingly, the central wavelength was found to be red-shifted with increasing dielectric/metal thickness ratio. A physical mechanism behind the controlling transmission of visible light is also proposed. Meanwhile, the electromagnetic shielding effectiveness of the prepared structures was found to exceed 40 dB in the range from 0.1 GHz to 18 GHz, even reaching up to 70 dB at 0.1 GHz, which is far higher than that of a single ITO film of the same thickness.     

Characteraction of Ag-doped ZnO thin film synthesized by sol–gel method and its using in thin film solar cells

Pure 2% and 4% Ag-doped ZnO thin films have been synthesized on glass substrates by sol–gel method. The structure, morphology and optical properties of the samples have been studied by X-ray diffractometer (XRD), scanning probe microscope, UV–vis spectrophotometer, respectively. The XRD result shows that the pure ZnO has a wurtzite hexagonal structure, no phase segregation is observed. The surface morphology of pure ZnO thin film shows that the grains are growing preferentially along the c-axis orientation perpendicular to the substrates. The transmittance spectra reveal that all samples have high transmittance above 90% in visible region. With Ag doping content increase, a red shift is observed. The performance of Ag-doped ZnO films using in thin film solar cells are simulated. The results show that 4% Ag-doped ZnO thin film can greatly improve the absorption of the cells. Compare to pure ZnO, solar cell's energy conversion efficiency improvement of 2.47% is obtained with 4% Ag doped ZnO thin film.     

Design of near-unity transmittance dielectric/Ag/ITO electrodes for GaN-based light-emitting diodes

We designed a near-unity transmittance dielectric/Ag/ITO electrode for high-efficiency GaN-based light-emitting diodes by using the scattering matrix method. The transmittance of an ultrathin metal layer, sandwiched between a dielectric layer and an ITO layer, was investigated as a function of the thickness and the optical constant of each constituent layer. Three different metals (Ag, Au, and Al) were examined as the metal layer. The analytical simulation indicated that the transmittance of a dielectric/metal/ITO multilayer film is maximized with an approximately 10-nm-thick Ag layer. Additionally, the transmittance also tends to increase as the refractive index of the upper dielectric layer increases. By tailoring the thickness of the dielectric layer and the ITO layer, the dielectric/Ag/ITO structure yielded a transmittance of 0.97, which surpasses the maximum transmittance (0.91) of a single ITO film. Furthermore, this extraordinary transmittance was present for other visible wavelengths of light, including violet and green colors. A complex phasor diagram model confirmed that the transmittance of the dielectric/metal/ITO multilayer film is influenced by the interference of reflected partial waves. These numerical findings underpin a rational design principle for metal-based multilayer films that are utilized as transparent electrodes for the development of efficient light-emitting diodes and solar cell devices.     

银纳米颗粒减反射特性的理论研究

为增强晶体硅太阳电池的光利用效率,提高光电转换效率,研究了金属银纳米颗粒的光学散射性质.基于银纳米粒子表面等离子激元效应和MIE散射理论,采用Matlab数值计算,理论分析了不同银纳米颗粒尺寸和银粒子分布密度对太阳光谱各波长的散射特性.获得了实现高的光透过率所需最佳银纳米颗粒半径范围,研究发现随着银纳米颗粒半径增加,偶极峰红移、高极峰逐渐出现.定量地给出了最佳颗粒分布密度随银粒子半径的变化规律,建立了计算减反射膜透射率的理论方法,找到了银纳米颗粒光学透过率的简单函数表达式,能为实验研究提供理论指导. 关键词： 银纳米颗粒 透过率 MIE理论 太阳电池     

软X射线激光用自支撑Zr滤光膜的制备及测量

 利用直流磁控溅射方法制备了质量厚度为200 μg·cm^-2,直径为20 mm的自支撑金属Zr滤光膜。用同步辐射光源和紫外可见分光光度计分别测量了滤光膜在软X射线和可见光波段的透射率,用俄歇电子能谱（AES）分析了膜中的元素含量。结果表明:Zr膜在13.9 nm波长的透射率达19%, 对可见光的抑制性能达43 dB。杂质、膜层氧化及表面污染是影响滤光膜软X射线光谱透射率的主要因素。     

基于ZnSe/Ag/ZnSe可见区透明导电薄膜

利用红外光学材料ZnSe和金属Ag在室温下采用电子束蒸发镀膜技术研制了透明导电薄膜ZnSe/Ag/ZnSe,该薄膜的电子浓度为1.208×1020 cm－3,电子迁移率和电阻率分别为17.22 cm2 V－1 s－1和2.867×10－5 Ω·cm,功函数达到5.13 eV,在可见区的平均透过率理论模拟值超过80%,而测量结果为63.8%,测量的最高透过率为83%.结果表明,该透明导电薄膜具有良好的光学和电学性能,可作为透明电极应用于发光二极管等光电子器件中.