ZnO压敏陶瓷缺陷结构表征及冲击老化机理研究

对多元ZnO压敏陶瓷电阻片进行了多达14000次的大电流冲击老化试验, 通过显微结构、电气性能及介电特性的测量对其缺陷结构进行了表征, 并研究了缺陷结构与大电流冲击老化之间的关系. 试验表明多次大电流冲击老化导致试样的电气性能明显下降, 发现ZnO压敏陶瓷的几何效应不仅受控于晶粒还与晶界密切相关. 另外, 通过介电谱分析观察到ZnO压敏陶瓷存在四种缺陷弛豫过程, 低温-60 ℃下的两个缺陷弛豫峰激活能约为0.24 eV和0.35 eV, 认为它们分别对应着本征的锌填隙缺陷L(Zn_i^··)和氧空位缺陷L(V_O^·)并且不受冲击老化的影响. 高温80℃以上两个松弛峰的活化能约为0.71 eV和0.84 eV, 认为它们分别对应着非本征的晶间相电子陷阱L(ingr)和晶界处界面态陷阱L(gb). 发现大电流冲击后, 仅界面态陷阱激活能从0.84 eV降低到0.76 eV, 认为界面态陷阱主要控制着ZnO压敏陶瓷的电气性能和稳定性.     

含缺陷的二维CuI光电性质的第一性原理计算

基于密度泛函理论计算了本征缺陷时二维CuI的光电特性,分析了能带结构以及复介电函数.本征2D CuI的带隙值为1.56 eV,为直接带隙半导体;I和Cu缺陷的引入使2D CuI的带隙值小,Cu缺陷的引入并未改变2D CuI的带隙方式,而I缺陷的引入使2D CuI变为间接带隙半导体.光学性质计算结果表明本征2D CuI的静介电函数为2.47, I缺陷的引入对2D CuI的静介电函数影响较小,但是在Cu缺陷时2D CuI的静介电函数急剧增大.     

The negative role of the fast electrons in the microwave oxidation of silicon

The influence of the fast electrons (up to approx. 100 eV), created in the magnetoactive oxygen plasma, with respect to the silicon oxide growth and oxide properties has been studied. The low values of the oxide dielectric strength and great density of the oxide defect charges have been found on damaged oxides. An upper energy limit (less than approx. 30 eV) has been introduced for the plasma electrons to prevent the oxide defects and extremal heating of the silicon sample during oxidation process.     

Some optical properties of amorphous and crystalline antimony trisulphide thin films

The change in optical properties accompanying the amorphous crystalline transition has been studied for antimony trisulphide thin films. The real and imaginary parts of the dielectric constant are found to be much lower for amorphous films at lower photon energies, possibly because of a large number of defect states which would mostly disturb the top of the valence band and the conduction band comprised, respectively, of chalcogen lone pair and antibonding states. The crystalline material shows some structure in the imaginary part of the dielectric constant that corresponds to interband transitions, and apparently the direct band edge is at 1.88 eV. In the edge region the power law absorption has been observed in the amorphous material from which the extrapolated optical gap has been found to be 1.7 eV.     

点缺陷对单层MoS2电子结构及光学性质的影响研究

采用基于第一性原理的贋势平面波方法,对不同类型点缺陷单层MoS2电子结构、能带结构、态密度和光学性质进行计算。计算结果表明：单层MoS2属于直接带隙半导体,禁带宽度为1.749ev,V-Mo缺陷的存在使得MoS2转化为间接带隙Eg=0.671eV的p型半导体,V-S缺陷MoS2的带隙变窄为Eg=0.974eV,S-Mo缺陷的存在使得MoS2转化为间接带隙Eg=0.482eV; Mo-S缺陷形成Eg=0.969eV直接带隙半导体,费米能级上移靠近价带。 费米能级附近的电子态密度主要由Mo的4d态和s的3p态电子贡献。光学性质计算表明：空位缺陷对MoS2的光学性质影响最为显著,可以增大MoS2的静态介电常数、折射率n0和反射率,降低吸收系数和能量损失。     

六方氮化硼单层中一种(CN)3VB缺陷的第一性原理计算

二维六方氮化硼(hBN)的点缺陷最近被发现可以实现室温下的单光子发射,而成为近年的研究热点.尽管其具有重要的基础和应用研究意义,hBN中发光缺陷的原子结构起源仍然存在争议.本文采用基于密度泛函理论的第一性原理计算,研究hBN单层中一种B空位附近3个N原子被C替代的缺陷(CN)3VB.在hBN的B空位处,3个N原子各自带...     

第一性原理计算Mo浓度对Mo掺杂BiVO4光催化性能的影响

本文利用基于密度泛函理论的第一性原理研究了不同浓度的Mo掺杂BiVO₄的V位的电子结构、光学性质和光催化性能.缺陷形成能的计算结果说明BiMo_xV_1-xO₄(x=0.0625, 0.125, 0.25)三种掺杂体系都是可以稳定存在的.电子结构计算结果表明：BiMo_xV_1-xO₄(x=0, 0.0625, 0.125, 0.25)四种体系的带隙分别为2.123 eV,2.142 eV,2.160 eV和2.213 eV.掺杂BiVO₄体系的带隙值均大于本征BiVO₄,且带隙随着Mo浓度的增加而增大. BiMo_xV_1-xO₄(x=0.0625, 0.125, 0.25)三种掺杂体系的能带结构全部向低能量区域移动,导致掺杂体系导带底越过费米能级,Mo掺杂BiVO₄后具...     

直流老化及热处理对ZnO压敏陶瓷缺陷结构的影响

在电场为3.2 kV/cm, 电流密度为50 mA/cm²条件下对ZnO压敏陶瓷进行了115 h的直流老化, 研究了直流老化对ZnO压敏陶瓷电气性能及缺陷结构的影响. 发现直流老化115 h 后ZnO压敏陶瓷的电位梯度、非线性系数分别从2845 V/cm, 38.3下降到51.6 V/cm, 1.1, 介电损耗中的缺陷松弛峰被增大的直流电导掩盖, 电模量中只观察到一个缺陷松弛峰, 低频区交流电导率急剧增大并且相应的电导活化能从0.84 eV下降到只有0.083 eV. 通过对直流老化后的ZnO压敏陶瓷在800 ℃进行12 h 的热处理, 发现其电气性能和介电性能都得到了良好的恢复并有一定的增强, 电位梯度、非线性系数恢复到3085 V/cm, 50.8, 电导活化能上升到0.88 eV. 另外, 其本征氧空位缺陷松弛峰也得到了一定的抑制. 因此, 认为热处理过程中氧在晶界处的扩散作用对ZnO压敏陶瓷的直流老化恢复起到了关键作用. 关键词： ZnO压敏陶瓷 介电性能 直流老化 热处理     

Electronic relaxation of deep bulk trap and interface state in ZnO ceramics

This paper investigates the electronic relaxation of deep bulk trap and interface state in ZnO ceramics based on dielectric spectra measured in a wide range of temperature, frequency and bias, in addition to the steady state response. It discusses the nature of net current flowing over the barrier affected by interface state, and then obtains temperature-dependent barrier height by approximate calculation from steady I--V (current--voltage) characteristics. Additional conductance and capacitance arising from deep bulk trap relaxation are calculated based on the displacement of the cross point between deep bulk trap and Fermi level under small AC signal. From the resonances due to deep bulk trap relaxation on dielectric spectra, the activation energies are obtained as 0.22 eV and 0.35 eV, which are consistent with the electronic levels of the main defect interstitial Zn and vacancy oxygen in the depletion layer. Under moderate bias, another resonance due to interface relaxation is shown on the dielectric spectra. The DC-like conductance is also observed in high temperature region on dielectric spectra, and the activation energy is much smaller than the barrier height in steady state condition, which is attributed to the displacement current coming from the shallow bulk trap relaxation or other factors.     

Optical properties of Mg0.05Zn0.95O/SiO2 nanocomposite films prepared by sol–gel technique

Mg_0.05Zn_0.95O/SiO₂ nanocomposite films in the molar ratio 25:75 consisting of Mg_0.05Zn_0.95O nanoparticles embedded in a dielectric matrix were prepared by sol–gel technique (spin coating). Optical transmittance, Raman effect and photoluminescence measurements of the composites indicated effective capping of the Mg_0.05Zn_0.95O nanoparticles (radii 1. 61–1.68 nm) in the host showing practically no variation of particle size with the post deposition annealing treatments. The blue shift of the band gap (4.29–4.23 eV) from that of bulk Mg_0.05Zn_0.95O indicated strong carrier confinement for samples annealed at T ≤ 873 K. Highly intense UV emission ( ∼ 4.14 eV) compared to that of defect related emission (2.59 eV) at room temperature was obtained by incorporating 5% Mg in ZnO.     

Optical defect modes at an active defect layer in photonic liquid crystals

An analytic approach to the theory of the optical defect modes in photonic liquid crystals in the case of an active defect layer is developed. The analytic study is facilitated by the choice of the problem parameters related to the dielectric properties of the studied structures. The chosen models allow eliminating polarization mixing at the external surfaces of the studied structures. The dispersion equations determining the relation of the defect mode (DM) frequency to the dielectric characteristics of an isotropic, birefringent and absorbing (amplifying) defect layer and its thickness are obtained. Analytic expressions for the transmission and reflection coefficients of the defect mode structure (DMS) (photonic liquid crystal-active defect layer-photonic liquid crystal) are presented and analyzed. The effect of anomalously strong light absorption at the defect mode frequency for an absorbing defect layer is discussed. It is shown that in a distributed feed-back lasing at the DMS with an amplifying defect layer, adjusting the lasing frequency to the DM frequency results in a significant decrease in the lasing threshold and the threshold gain decreases as the defect layer thickness increases. It is found that, generally speaking, the layer birefringence and dielectric jumps at the interfaces of the defect layer and photonic liquid crystal reduce the DM lifetime in comparison with the DMS with an isotropic defect layer without dielectric jumps at the interfaces. Correspondingly, generally speaking, the effect of anomalously strong light absorption at the defect mode frequency and the decrease in the lasing threshold are not so pronounced as in the case of the DMS with an isotropic defect layer without dielectric jumps at the interfaces. The case of a DMS with a low defect layer birefringence and sufficiently large dielectric jumps are studied in detail. The options of effectively influencing the DM parameters by changing the defect layer dielectric properties, and the birefringence in particular, are discussed.     

Optical properties of Mg<Subscript>0.05</Subscript>Zn<Subscript>0.95</Subscript>O/SiO<Subscript>2</Subscript> nanocomposite films prepared by sol–gel technique

Mg_0.05Zn_0.95O/SiO₂ nanocomposite films in the molar ratio 25:75 consisting of Mg_0.05Zn_0.95O nanoparticles embedded in a dielectric matrix were prepared by sol–gel technique (spin coating). Optical transmittance, Raman effect and photoluminescence measurements of the composites indicated effective capping of the Mg_0.05Zn_0.95O nanoparticles (radii 1. 61–1.68 nm) in the host showing practically no variation of particle size with the post deposition annealing treatments. The blue shift of the band gap (4.29–4.23 eV) from that of bulk Mg_0.05Zn_0.95O indicated strong carrier confinement for samples annealed at T ≤ 873 K. Highly intense UV emission ( ∼ 4.14 eV) compared to that of defect related emission (2.59 eV) at room temperature was obtained by incorporating 5% Mg in ZnO.This revised version was published online in August 2005 with a corrected issue number.     

非线性光学晶体硼酸镧钠(Na_3La_9B_8O_(27))的光谱研究

测量了Na3La9B8O27晶体在紫外-可见光-红外波段的透射光谱和反射光谱,分析得到其在上述波段的吸收光谱。在波长400nm~2000nm范围内,透射比超过80%,禁带宽度为3.93eV,没有明显的缺陷和杂质吸收。测量了该晶体在太赫兹波段的时域光谱,分析得到其在上述波段的吸收光谱、折射光谱,且通过光学常数之间的关系,得到其介电常数ε曲线。在0.3~1.5THz内吸收小于10cm-1。在0.3~2.4THz内,介电常熟实部ε1成近似线性递增趋势,介电常熟虚部ε2小于0.03。     

巨介电常数氧化物CaCu3Ti4O12的介电和阻抗特性

采用固相烧结法合成了单相巨介电常数氧化物CaCu₃Ti₄O₁₂（CCTO）.用阻抗分析仪分析了10—420 K温度范围内的介电频谱和阻抗谱特性,并结合ZVIEW软件进行了模拟.结果表明：温度高于室温时,频谱出现两个明显的弛豫台阶,低频弛豫介电常数随温度升高而显著增大,表现出热离子极化特点;温度低于室温时,频谱表现出类德拜弛豫,且高、低平台介电常数值基本不随温度变化,表现出界面极化特点和较好的温度稳定性.频谱中依次出现的介电弛豫对应于阻抗谱中 关键词： 3Ti₄O₁₂')" href="#">CaCu₃Ti₄O₁₂ 介电频谱 阻抗谱 Cole-Cole半圆弧     

Dielectric relaxation and computer simulation studies of rutile-structured MnF2 crystals

The fluorides of the rutile structure are relatively simple ionic materials with tetragonal symmetry for which the dominant intrinsic defect has not been established. The present experiments involve low-temperature dielectric relaxation measurements on Er³⁺-and Y³⁺-doped MnF₂ single crystals. Unexpectedly, dielectric loss peaks were observed at cryogenic temperatures, involving very low activation energies,E. For both dopants a prominent peak is observed for samples oriented parallel to thec-axis withE 6 meV and in perpendicular orientations withE=37 meV for Er³⁺ and 46 meV for Y³⁺ doping. Such lowE-values are probably too small to be controlled by lattice migration of a defect. Rather, we expect that they are due to a very low symmetry configuration created when the ions near the defect move off symmetry to a more stable configuration. Computer simulation calculations have been carried out which are much improved over early studies of this system in terms of the code used and the F-F interatomic potentials. The results show that the energy per defect for the anion Frenkel (1.53 eV) is lower than that of the Schottky (1.99 eV). It was also shown that the fluorine interstitial, F_i, adopts a split-interstitial form. This defect associates strongly with trivalent dopants Er and Y to produce a low symmetry dipolar structure with the necessary off-symmetry configuration to explain the experimental findings. Since there is no alternative way to explain these low temperature relaxations in terms of impurities associated with Mn vacancies, as would be required by the Schottky model, we conclude that these experiments serve to establish the nature of the intrinsic defect in MnF₂ as anion Frenkel.     

KDP晶体中点缺陷Na取代K的电子结构研究

对磷酸二氢钾(KDP)晶体中Na取代K点缺陷的几何结构及电子结构进行了第一性研究。计算的形成能约为0.46 eV,因此在KDP晶体中此类缺陷比较容易形成。Na取代K以后没有在带隙中形成缺陷态,但在价带中引入两个占据态。它们分别位于费米面以下49 eV和21.5 eV处,这两个占据态分别由Na原子的s和p轨道形成。相对于K来说,由于它们位于价带深处,具有很低的能量,因此Na在KDP中比K稳定。Na在KDP晶体中与周围氧原子的重叠布居仅为0.09, 故它不与主体原子发生共价作用,仅以静电库仑力影响周围原子,此缺陷周围晶格仅发生微小畸变。     

Position Dependent Spontaneous Emission Spectra of a Λ-Type Atomic System Embedded in a Defective Photonic Crystal

We investigate the position dependent spontaneous emission spectra of a Λ-type three-level atom with one transition coupled to the free vacuum reservoir and the other one coupled to a double-band photonic band gap reservoir with a defect mode in the band gap.It is shown that,for the atom at the defect location,we have a two-peak spectrum with a wide dark line due to the strong coupling between the atom and the defect mode.While,when the atom is far from the defect location(or in the absence of the defect mode),the spectrum has three peaks with two dark lines due to the coupling between the atom and the photonic band gap reservoir with the largest density of states near the band edges.On the other hand,we have a four-peak spectrum for the atom at the space in between.Moreover,the average spontaneous emission spectra of the atoms uniformly embedded in high dielectric or low dielectric regions are described.It is shown that the atoms embedded in high(low) dielectric regions far from the defect location,effectively couple to the modes of the lower(upper) photonic band.However,the atoms embedded in high dielectric or low dielectric regions at the defect location,are coupled mainly to the defect modes.While,the atoms uniformly embedded in high(low) dielectric regions with a normal distance from the defect location,are coupled to both of defect and lower(upper) photonic band modes.     

KDP晶体中点缺陷Na取代K的电子结构研究

 对磷酸二氢钾(KDP)晶体中Na取代K点缺陷的几何结构及电子结构进行了第一性研究。计算的形成能约为0.46 eV,因此在KDP晶体中此类缺陷比较容易形成。Na取代K以后没有在带隙中形成缺陷态,但在价带中引入两个占据态。它们分别位于费米面以下49 eV和21.5 eV处,这两个占据态分别由Na原子的s和p轨道形成。相对于K来说,由于它们位于价带深处,具有很低的能量,因此Na在KDP中比K稳定。Na在KDP晶体中与周围氧原子的重叠布居仅为0.09, 故它不与主体原子发生共价作用,仅以静电库仑力影响周围原子,此缺陷周围晶格仅发生微小畸变。     

An Improved Study of Electronic Band Structure and Optical Parameters of X-Phosphides (X=B,Al, Ga,In) by Modified Becke-Johnson Potential

We report the electronic band structure and optical parameters of X-Phosphides (X=B, Al, Ga, In) by first-principles technique based on a new approximation known as modified Becke-Johnson (mBJ). This potential is considered more accurate in elaborating excited states properties of insulators and semiconductors as compared to LDA and GGA. The present calculated band gaps values of BP, AlP, GaP, and InP are 1.867 eV, 2.268 eV, 2.090 eV, and 1.377 eV respectively, which are in close agreement to the experimental results. The band gap values trend in this study is as: E_g(mBJ-GGA/LDA) > E_g(GGA) > E_g(LDA). Optical parametric quantities (dielectric constant, refractive index, reflectivity and optical conductivity) which based on the band structure are also presented and discussed. BP, AlP, GaP, and InP have strong absorption in between the energy range 4-9 eV, 4-7 eV, 3-7 eV, and 2-7 eV respectively. Static dielectric constant, static refractive index and coefficient of reflectivity at zero frequency, within mBJ-GGA, are also calculated. BP, AlP, GaP, and InP show significant optical conductivity in the range 5.2-10 eV, 4.3-8 eV, 3.5-7.2 eV, and 3.2-8 eV respectively. The present study endorses that the said compounds can be used in opto-electronic applications, for different energy ranges.     

An Improved Study of Electronic Band Structure and Optical Parameters of X-Phosphides (X=B,Al, Ga,In) by Modified Becke-Johnson Potential

We report the electronic band structure and optical parameters of X-Phosphides (X=B, Al,Ga,In) by first-principles technique based on a new approximation known as modified Becke-Johnson (mBJ). This potential is considered more accurate in elaborating excited states properties of insulators and semiconductors as compared to LDA and GGA. The present calculated band gaps values of BP, AlP, GaP, and InP are 1.867 eV, 2.268 eV, 2.090 eV, and 1.377 eV respectively, which are in close agreement to the experimental results. The band gap values trend in this study is as: Eg (mBJ-GGA/LDA)Eg (GGA) Eg (LDA). Optical parametric quantities (dielectric constant, refractive index, reflectivity and optical conductivity) which based on the band structure are also presented and discussed. BP, AlP, GaP, and InP have strong absorption in between the energy range 4-9eV, 4-7eV, 3-7eV, and 2-7eV respectively. Static dielectric constant, static refractive index and coefficient of reflectivity at zero frequency, within mBJ-GGA, are also calculated. BP, AlP, GaP, and InP show significant optical conductivity in the range 5.2-10eV, 4.3-8eV, 3.5-7.2eV, and 3.2-8eV respectively. The present study endorses that the said compounds can be used in opto-electronic applications, for different energy ranges.