第一性原理研究B掺杂Mn_4Si_7的电子结构和光学性质

采用基于密度泛函理论的第一性原理计算方法,对未掺杂及B掺杂Mn_4Si_7的电子结构和光学性质进行理论计算.研究结果表明,未掺杂Mn_4Si_7是间接带隙半导体,其禁带宽度为0.786 eV,B掺杂后其禁带宽度下降为0.723 eV. B掺杂Mn_4Si_7是p型半导体材料.未掺杂Mn_4Si_7在近红外区的吸收系数达到10~5 cm~(-1),B掺杂引起Mn_4Si_7的折射率、吸收系数、反射系数及光电导率增加.     

基于太赫兹时域光谱技术的红木分类识别

提出了一种利用太赫兹时域光谱技术（THz-TDS）进行红木分类识别方法。红木价格昂贵,同时由于种类繁多难以识别,导致红木市场以次充好,以假乱真的现象层出不穷,严重扰乱了市场秩序,给生产者和消费者造成巨大的经济损失,传统的红木分类识别方法难以兼顾准确性和快速性,因此需要研究一种新的方法对现有木材分类识别方法进行补充和发展。相比于传统方法,太赫兹波对红木具有良好的穿透性及指纹特性,在红木的分类识别中有较大的应用潜力。选用5种红木（巴里黄檀、奥氏黄檀、大叶紫檀、小叶紫檀、交趾黄檀）作为试验样品木材。利用THz-TDS系统得到木材的太赫兹时域光谱,通过对五种木材的太赫兹时域光谱进行快速傅里叶变换,得到木材太赫兹频域光谱,并对太赫兹时域光谱提取光学参数,分别得到木材的太赫兹折射率谱和吸收系数谱,结果表明不同种类的木材在时域光谱上具有时间延迟线与振幅的差异,在频域光谱上显示衰减趋势及幅值各不相同,在吸收系数谱中各种类红木吸收峰出现的频段不同,能够直观地展示出各种类木材之间的区别,表明THz-TDS进行红木分类识别具有一定的可行性。利用连续投影算法（SPA）提取吸收系数谱和折射率谱的特征频率,对吸收系数谱260个频率点筛选出28个特征频率点,频段占比10.77%;对折射率谱260个频率点筛选出12个特征频率点,频段占比4.62%。分别建立基于吸收系数谱和折射率谱的随机森林分类模型和支持向量机（SVM）红木分类模型,并对各模型分类结果进行对比。实验结果表明,THz-TDS具有良好的木材识别效果,基于木材太赫兹吸收系数谱和折射率谱建立的随机森林分类模型对红木种类有着较好的分类性能,总体分类准确率分别达到了94%和96%,能够准确对红木种类进行分类识别。利用太赫兹时域光谱技术实现了红木的分类识别,为红木的分类识别提供了一个新的思路和技术方案,能够作为近红外光谱木材检测方法的补充,同时为太赫兹技术在木材分类识别领域的应用提供了理论基础。     

不同温度的牛血清白蛋白的太赫兹光谱研究

利用太赫兹时域光谱技术，测量了加热到298，308，328和348 K的牛血清白蛋白(BSA)固体样本的低频光谱，测量过程中获得了BSA样本的折射系数曲线、吸收系数曲线。由于BSA样本的THz折射系数和吸收系数光谱曲线存在重叠现象，采用主成分分析法对BSA样本的折射系数、吸收系数、复介电系数虚部及介电损耗角正切，共四个太赫兹光谱参数进行分析，发现样本未变性前，介电损耗角的正切与牛血清白蛋白样本的温度最相关，相关系数达到99.76%。采用模糊聚类方法区分变性前后的BSA固体样本，建立不同温度的BSA模糊识别模型，发现可以将未变性的样本与已经变性的样本区分开，为检测不同温度蛋白质特性的太赫兹光谱法提供新的途径。     

太赫兹波频域的GaAs材料特性

利用返波振荡器(BWO)系统对不同电阻率的GaAs在太赫兹波段的透射谱进行了测试,并对太赫兹波透射谱进行了计算和分析,得到不同电阻率的GaAs材料在太赫兹波0.23～0.375 THz波段范围的折射率、吸收系数和介电常数实部和虚部等光学特性参数。实验结果表明,不同电阻率的GaAs在整个测试太赫兹波频段内的折射率,吸收系数,介电常数实部和虚部均随着电阻率的增加而增加。高电阻率的GaAs材料对太赫兹波的吸收很小,其最小吸收系数可达到3.87×10-4 cm-1。同时也表明采用返波振荡器系统研究分析GaAs在太赫兹波段特性是可行的。研究不同电阻率的GaAs在太赫兹波段的光学特性,对设计高效率太赫兹波天线具有重要意义。     

Optical properties of cadmium sulfide nanoparticles on the surface of polytetrafluoroethylene nanogranules

The spectral characteristics in the visible range of synthesized nanocomposites based on cadmium sulfide and ultradispersed polytetrafluoroethylene are investigated experimentally. Local perturbations are found in the long-wavelength regions of the reflection and absorption spectra, which are related to the optical transitions between the critical points of the valence and conduction bands of the nanocomposite. The dispersion relations for the refractive index and the absorption coefficient are obtained for undoped and managanesedoped nanocomposites. The following important parameters of the nanocomposites are obtained from the spectral measurements: the fundamental optical absorption edge (the band gap), the refractive index (ω → 0), and the absorption coefficient. It is shown that doping with managanese affects changes in these parameters.     

Intersubband optical absorption coefficients and refractive index changes in a parabolic cylinder quantum dot

Optical absorption coefficients and refractive index changes associated with intersubband transition in a parabolic cylinder quantum dot are theoretically investigated. In this regard, the electronic structure of the dot is studied using the one band effective mass theory, and by means of the compact-density matrix approach the linear and nonlinear optical absorption coefficients and refractive index changes are calculated. The effects of the size of the dot, optical intensity and electromagnetic field polarization on the optical absorption coefficient and refractive index changes are investigated. It is found that absorption and refractive index changes are strongly affected not only by the size of the dot but also by optical intensity and the electromagnetic field polarization.     

VO_2薄膜Vis-NIR及NIR-MIR椭圆偏振光谱分析

采用射频磁控溅射在石英玻璃基底上反应溅射制备单斜相(M相)VO_2薄膜.利用V-VASE和IR-VASE椭圆偏振仪及变温附件分别在0.5—3.5 eV(350—2500 nm)和0.083—0.87 eV(1400—15000 nm)入射光能量范围内对相变前后的VO_2薄膜进行光谱测试,运用逐点拟合的方式,并通过薄膜的吸收峰的特征,在0.5—3.5 eV范围内添加3个Lorentz谐振子色散模型和0.083—0.87 eV范围内添加4个Gaussion振子模型对低温态半导体态的薄膜椭偏参数进行拟合,再对高温金属态的薄膜添加7个Lorentz谐振子色散模型对进行椭偏参数的拟合,得到了较为理想的拟合结果.结果发现:半导体态的VO_2薄膜的折射率在近红外-中红外基本保持在最大值3.27不变,且消光系数k在此波段接近于零,这是由于半导体态薄膜在可见光-近红外光范围内的吸收主要是自由载流子吸收,而半导体态薄膜的d//轨道内的电子态密度较小.高温金属态的VO_2薄膜的折射率n在近红外-中红外波段具有明显的增大趋势,且在入射光能量为0.45 eV时大于半导体态的折射率;消光系数k在近红外波段迅速增大,原因是在0.5—1.62 eV范围内,能带内的自由载流子浓度增加及电子在V_(3d)能带内发生带内的跃迁吸收,使k值迅速增加;当能量小于0.5 eV时k值变化平缓,是由于薄膜内自由载流子浓度和电子跃迁率趋于稳定所致.     

B、N单掺杂3C-SiC电子结构和光学性质的第一性原理研究

采用第一性原理的密度泛函理论赝势平面波方法,计算了未掺杂与B、N单掺杂3C-SiC的电子结构和光学性质.结果表明:掺杂改变了3C-SiC费米面附近的电子结构;B掺杂使得禁带宽度减小,价带顶上移,费米能级进入价带,形成p型半导体;N掺杂使得禁带宽度减小,导带底下移,费米能级进入导带,形成n型半导体.B、N掺杂均提高了3C-SiC在低能区的折射率、消光系数和吸收系数,增强了对红外光谱的吸收.     

Optical and structural parameters of the ZnO thin film grown by pulsed filtered cathodic vacuum arc deposition

Transparent conductive ZnO film was deposited on glass substrate by pulsed filtered cathodic vacuum arc deposition (PFCVAD). Optical parameters such as absorption coefficient α, the refractive index n, energy band gap E_g and dielectric constants have been determined using different methods. Kramers-Kronig and dispersion relations were employed to determine the complex refractive index and dielectric constants using reflection data in the ultraviolet-visible-near infrared regions. The spectra of the dielectric coefficient were used to calculate the energy band gap and the value was 3.24 eV. The experimental energy band gap was found to be 3.22 eV for 357 nm thick ZnO thin film. The envelope method was also used to calculate the refractive index and the data were consistent with K-K relation results. The structure of the film was analyzed with an x-ray diffractometer and the film was polycrystalline in nature with preferred (002) orientation.     

Ab initio calculations of electronic and optical properties in O-doped LiF crystal

We present a first-principle study of electronic and optical properties in pure LiF and O-doped LiF crystals. The pure LiF crystal exhibits a wide band gap while the O-doped LiF crystal shows the less band gap due to the contribution of O 2p. Some optical constants, such as dielectric functions, reflectivity and the refractive index, have been performed. The calculated reflectivity and refractive index from the pure LiF crystal agree with the experimental and recently calculated results in the low-energy range. Meanwhile, the optical properties have also been predicted from the O-doped LiF crystal. The absorption band in 200 nm has been observed, which is relatively close to the experimental result.      

Structure and optical properties of chemically synthesized titanium oxide deposited by evaporation technique

Titanium oxide inorganic ion exchange material was synthesized by hydrolysis with water and ammonia solution. Structural feature of the synthesized titanium oxide was analyzed using X-ray diffraction, X-ray fluorescence and infrared spectrometer technique. Tentative formula of titanium oxide was determined and written as TiO₂·0.58H₂O. Titanium oxide films were deposited on glass substrates by means of an electron beam evaporation technique at room temperature from bulk sample. The films were annealed at 250, 350, 450, and 550 °C temperatures. Transmittance, reflectance, optical energy gap, refractive index and extinction coefficient were investigated. The transmittance values of 85% in the visible region and 88% in the near infrared region have been obtained for titanium oxide film annealed at 550 °C. Kubelka-Munk function was used to evaluate the absorption coefficient which was used to determine the optical band gap. It was found that the optical band gap increases with increasing annealing temperature whereas the refractive index and extinction coefficient decreases.     

植物油和动物脂肪在THz波段的吸收和色散

由超短激光脉冲产生的THz脉冲是具有较宽频带的电磁辐射，属于远红外波段，该波段电磁波与物质的相互作用是个崭新的研究领域.文章应用THz光谱技术研究了5种植物油和两种动物脂肪的THz光谱，得到了这些材料在0．2—1．6THz频率范围的折射率和吸收系数.结果表 明，不同种类的油脂具有不同的折射率，其中植物油的折射率随频率的增加而略有降低，其 值在1．46—1．66之间.吸收系数在0．2—1．2THz随频率的增加而增大.动物脂肪的折射率 随频率变化基本不变，并且随温度升高而增大，其值在1．4—1．52之间.吸收系数在0．2— 1．2THz随频率的增加而增大.该研究结果对于THz时域光谱技术应用于生物成像及生物医学 有重要的意义. 关键词： THz光谱技术 折射率 吸收系数 植物油 动物脂肪     

Optical band gap and optical constants in a-Se80Te20−xPbx thin films

The optical constants (absorption coefficient, refractive index, extention coefficient, real and imaginary part of dielectric constant) have been studied for a-Se₈₀Te_20−xPb_x (where x = 0, 2, 6, 10) thin films as a function of photon energy in the wave length range (500–1000 nm). It has been found that the optical band gap increases while the refractive index and the extinction coefficient (k) decreases on incorporation of lead in Se–Te system. The value of absorption coefficient (α) and the extinction coefficient (k) increases, while the value of refractive index (n) decreases with incident photon energy. The results are interpreted in terms of the change in concentration of localized states due to the shift in fermi level.     

Determination of optical properties in nanostructured thin films using the Swanepoel method

We present the methodological framework of the Swanepoel method for the spectrophotometric determination of optical properties in thin films using transmittance data. As an illustrative case study, we determined the refractive index, thickness, absorption index, and extinction coefficient of a nanostructured 3 mol% Y₂O₃-doped ZrO₂ (yttria stabilized zirconia, 3YSZ) thin film prepared by the sol-gel method and deposited by dipping onto a soda-lime glass substrate. In addition, using the absorption index obtained with the Swanepoel method, we calculated the optical band gap of the film. The refractive index was found to increase, then decrease, and finally stabilize with increasing wavelength of the radiation, while the absorption index and extinction coefficient decreased monotonically to zero. These trends are explained in terms of the location of the absorption bands. We also deduced that this 3YSZ thin film has a direct optical band gap of 4.6 eV. All these results compared well with those given in the literature for similar thin films. This suggests that the Swanepoel method has an important role to play in the optical characterization of ceramic thin films.     

不同Yb掺杂浓度的ZnO的电子结构与光学特性

本文基于密度泛函理论(DFT)框架下的第一性原理计算方法,研究了不同Yb浓度掺杂ZnO体系的电子结构和光学性质.计算得到的结果证明,Yb掺杂ZnO后会造成电子结构和光学性质的明显改变.增加掺杂浓度使能带带隙逐渐变窄,其费米能级向上移动到导带,表现出n型半导体的特性;在Yb-4f态导带附近的带隙中产生了新的缺陷,同时观察到更好的吸收系数和折射率.因此,Yb掺杂ZnO对其电子性质和光学结构有很大的影响,为进一步深入了解掺杂ZnO性质的影响提供理论基础.     

有机高聚物PPQ薄膜的反常群速色散

通过对ＰＰＱ薄膜的吸收光学谱的计算分析，由Ｋｒａｍｅｒｓ－Ｋｒｏｎｉｇ关系得到ＰＰＱ膜在５５０ｎｍ～７００ｎｍ左右波段存在负群速色散区，并且色散量对相对较小，│β２│〉１．２ｐｓ＾２／ｍ，这使得对飞秒激光脉冲在ＰＰＱ平面光波导中的传输的传输的描述可以忽略色散顶，根据这一间化，仅考虑自相位调制（ＳＰＭ）效应，由于飞秒对撞锁激光脉冲的光谱展宽民计算的ＰＰＱ的非线性折射率系数ｎ２，与报道的结果吻合很好。     

Nonlinear refractive index measurement of tris(acetylacetonato) manganese(III) solution

We present the results from investigations of the nonlinear refractive index and nonlinear absorption coefficient of tris(acetylacetonato)manganese(III) solution, using Z-scan technique with a low-power continuous-wave laser at 514 nm. We demonstrate that the light-induced nonlinear refractive index variation leads to strong self-focusing and self-defocusing. A pump and probe technique was used to investigate the cause of nonlinearity. Furthermore, the nonlinear absorption effect was utilized to demonstrate all optical switching.     

Determination and analysis of the dispersive optical constants of the 5,5′,6,6′-tetraphenyl-2,2′-bi([1,3]dithiolo[4,5-b][1,4]dithiinylidene)–DDQ complex thin film

The synthesis and optical properties of the 5,5′,6,6′-tetraphenyl-2,2′-bi([1,3]dithiolo [4,5-b] [1,4]dithiinylidene)–2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) complex thin film were investigated by the optical characterization. The optical constants such as refractive index, extinction coefficient and absorption coefficient were determined using the transmittance T(λ) and reflectance R(λ) spectra and the refractive index dispersion was analyzed using single oscillator of Wemple–Didomenico model. The single oscillator energy E₀ and the dispersion energy E_d were calculated. The effect of temperature on refractive dispersion and optical band gap E_g is also discussed. As a result, the annealing temperatures have an important effect on refractive index of thin film.     

纤锌矿结构AlInN电子及光学性质的第一性原理研究

本文通过基于密度泛函理论的第一性原理,研究了纤锌矿结构Al1-xInxN在不同In浓度下的稳固结构,以及电子和光学性质的变化规律。研究表明,AlInN不同In浓度的晶格结构都很稳定,说明AlInN的兼容性很好。晶格常数随In浓度的增大不断增大,而混晶的带隙则不断减小。并且随In浓度的增大,混晶在紫外光区的吸收系数、反射系数及折射率增大,吸收边、吸收峰和反射峰蓝移,且这两个峰的峰值减小。AlInN的吸收、反射和折射率曲线在Eg处出现峰值行为,此Eg处的峰值大小随In浓度的增加而增大。当In浓度达到87.5%时,混晶AlInN在紫外光区的吸收、反射和折射能力均达到最强,表明此时的掺杂效果最好。     

Anisotropy of optical constants of ZnSe/BeTe heterostructures with no common atoms at the interfaces

The in-plane anisotropy of the refractive index and absorption coefficient in the blue-green spectral region in ZnSe/BeTe type-II heterostructures with no common atoms at the interface has been studied by ellipsometry in reflection. It was established that the relative difference (anisotropy) in the refractive index and absorption coefficient remains nonzero throughout the range covered and reaches 0.6% for the refractive index and 85% for the absorption coefficient. It was found that, in contrast to excitonic transitions involving a heavy hole, the anisotropy in absorption for the light-hole exciton is larger in magnitude and is of the opposite sign.