Spectral and kinetic characteristics of CdI<Subscript>2</Subscript> and CdI<Subscript>2</Subscript>:Pb scintillators

We have studied the effect of lead dopant on the optical absorption, photoluminescence, and x-ray luminescence spectra, and the scintillation characteristics of CdI₂ at room temperature. The crystals for the study were grown by the Stockbarger-Bridgman method. Activation of CdI₂ from the melt by the compound PbI₂ leads to the appearance in the absorption spectra in the near-edge region of an activator band at 395–405 nm, which is interpreted as an A band connected with electronic transitions from the ¹S₀ state to the ³P₁ levels in the Pb²⁺ ion. For x-ray excitation, CdI₂:Pb²⁺ crystals with optimal dopant concentration (∼1.0 mol%) are characterized by a light yield with maximum in the 570–580 nm region that is an order of magnitude higher than for CdI₂ crystals in the 490–500 nm band. For α excitation, the radioluminescence kinetics for cadmium iodide is characterized by a very short (∼0.3 nsec) rise time and fast decay of luminescence, with τ₁ ≈ 4 nsec and τ₂ = 10–76 nsec. Depending on the conditions under which the crystals were obtained, the fast component fraction is 95%–99%. The crystal is characterized by a similar scintillation pulse in the case of excitation by x-ray pulses. The radioluminescence pulse shape for CdI₂:Pb in the decay stage is predominantly exponential, with luminescence decay time constants τ₁ ≈ 10 nsec and τ₂ = 200–250 nsec. This system is characterized by low afterglow, at the level for the Bi₄G₃O₁₂ scintillator. We have demonstrated the feasibility of using CdI₂:Pb as a scintillator for detecting α particles. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 75, No. 6, pp. 825–830, November–December, 2008.     

γ-MnO2/polyaniline composites: Preparation, characterization, and applications in microwave absorption

MnO₂/doped polyaniline (PANI) is prepared by an in situ polymerization method using γ-MnO₂ as the addition agent and hydrochloric acid as the doping agent. Products are characterized by FT-IR, UV-vis, XRD, and TEM. Conductivity, electromagnetic properties, and microwave absorption properties are first discussed on the basis of structural characterization. The as-prepared products of MnO₂/PANI are partially crystalline in nature and spherical in pattern with grain sizes of 50-70 nm. MnO₂ particles are successfully decorated with doped PANI. MnO₂/PANI displays moderate electric conduction, excellent dielectric losses, and microwave absorption capabilities. Compared to pure MnO₂, the dielectric and reflection loss properties of MnO₂/PANI composites exhibit significant improvements, with an effective absorption band at 5 GHz under −10 dB and maximum reflection loss of −21 dB at 13.56 GHz. Pure MnO₂ shows an effective absorption band of 3 GHz under −10 dB and a maximum reflection loss of −14.20 dB at 11.5 GHz. Thus, MnO₂/PANI composites are found to be a promising microwave absorption material.     

DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3

The effects of C cation and S cation doping on the electronic structures and optical properties of SrTiO₃ are investigated by density function theory (DFT) calculations. The calculated results reveal that the top of the valence band is predominately made up of the O 2p states for the pure SrTiO₃. When SrTiO₃ was doped with C cation and S cation, the top of the valence bands consists mainly of O 2p+C 2s hybrid orbitals and O 2p+S 3s hybrid orbitals, respectively. The band gap of SrTiO₃ is narrowed by the doping with C cation and S cation, especially for the C and S-codoped SrTiO₃. Moreover, the red shifts of the absorption edge are found by the calculated optical properties, which is consistent with reported experiment results. It is the explanation for their visible light respondency by the presence of C 2s and S 3s states on the upper edge of the valence band. All of these results can explain the good photocatalytic properties of C, S cation-codoped SrTiO₃ under visible light irradiation.      

First-principles calculations on implanted TiO<Subscript>2</Subscript> by 3d transition metal ions

3d transition metal (V, Cr and Fe) ions are implanted into TiO₂ by the method of metal ion implantation. The electronic band structures of TiO₂ films doped 3d transition metal ions have been analyzed by ab initio band calculations based on a self-consistent full-potential linearized augmented plane-wave method within the first-principle formalism. Influence of implantation on TiO₂ films is examined by the method of UV-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO₂ films is narrowed by ion implantation. The calculation shows that the 3d state of V, Cr and Fe ions plays a significant role in red shift of UV-Vis absorbance spectrum.     

First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2

We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO₂ in 72 atoms systems. The electronic structure results show that the Cu incorporation can lead to the enhancement of d states near the uppermost of valence band, while the Ag and Au doping cause some new electronic states in band gap of TiO₂. Meanwhile, it is found that the visible optical absorptions of Cu, Ag, and Au-doped TiO₂, are observed by analyzing the results of optical properties, which locate in the region of 400-1000 nm. The absorption band edges of Cu, Ag, and Au-doped TiO₂ shift to the long wavelength region compared with the pure TiO₂. Furthermore, according to the calculated results, we propose the optical transition mechanisms of Cu, Ag, and Au-doped TiO₂. Our results show that the visible light response of TiO₂ can be modulated by substitutional doping of Cu, Ag, and Au.     

A red oxide phosphor, Sr2ScAlO5:Eu2+ with perovskite-type structure, for white light-emitting diodes

Sr2ScAlO5:Eu2+,a red oxide phosphor with a perovskite-type structure,has been synthesized through a solid-state reaction and its luminescence properties have been investigated.An absorption band centering at 450 nm is observed from the diffuse reflection spectra and the excitation spectra,indicating that the phosphor can match perfectly with the blue light of InGaN light-emitting diodes.A broad red emission band at 620 nm is found from the emission spectra,originating from the 4f 6 5d-4f 7 transition of the Eu 2+ ions.The best doping content of Eu in this material is about 5%.Sr2ScAlO5:Eu2+is a highly promising red phosphor for use in white light-emitting diodes.     

UV absorption spectra of thin films of Cs<Subscript>2</Subscript>CdI<Subscript>4</Subscript> and Rb<Subscript>2</Subscript>CdI<Subscript>4</Subscript> ferroelectrics

Thin films of M₂CdI₄ ferroelectrics (M=Cs, Rb) of orthorhombic structure were synthesized, and their electronic optical spectrum was studied. It was established that both compounds belong to direct-gap dielectrics and that their low-frequency excitons are localized on a sublattice made up of (CdI₄)^2? tetrahedra. The temperature dependence of the exciton band parameters was studied for Cs₂CdI₄ within the temperature interval 90–420 K. The phase transitions occurring in this interval manifest themselves as breaks in the temperature behavior of the band spectral positions and weak peaks in the halfwidth and oscillator strength.     

V+注入锐钛矿TiO2第一性原理研究

用金属离子注入方法在锐钛矿TiO₂薄膜中掺杂了V⁺，采用全势线性缀加平面波方法计算了锐钛矿TiO₂及V⁺掺杂TiO₂超原胞的电子结构，通过紫外-可见吸收光谱测试方法检测了注入不同剂量的V⁺对TiO₂薄膜吸收光谱的影响.理论计算和实验结果表明，锐钛矿TiO₂薄注入V⁺后，带隙宽度变小，吸收光谱发生红移，并且TiO 关键词： +注入')" href="#">V⁺注入 2')" href="#">TiO₂ 全势线性缀加平面波方法 能带结构     

Electronic and optical properties of pure and Mo doped anatase TiO2 using GGA and GGA+U calculations

Comparative GGA and GGA+U calculations for pure and Mo doped anatase TiO₂ are performed based on first principle theory, whose results show that GGA+U calculation provide more reliable results as compared to the experimental findings. The direct band gap nature of the anatase TiO₂ is confirmed, both by using GGA and GGA+U calculations. Mo doping in anatase TiO₂ narrows the band gap of TiO₂ by introducing Mo 4d states below the conduction band minimum. Significant reduction of the band gap of anatase TiO₂ is found with increasing Mo doping concentration due to the introduction of widely distributed Mo 4d states below the conduction band minimum. The increase in the width of the conduction band with increasing doping concentration shows enhancement in the conductivity which may be helpful in increasing electron–hole pairs separation and consequently decreases the carrier recombination. The Mo doped anatase TiO₂ exhibits the n-type characteristic due to the shifting of Fermi level from the top of the valence band to the bottom of the conduction band. Furthermore, a shift in the absorption edge towards visible light region is apparent from the absorption spectrum which will enhance its photocatalytic activity. All the doped models have depicted visible light absorption and the absorption peaks shift towards higher energies in the visible region with increasing doping concentration. Our results describe the way to tailor the band gap of anatase TiO₂ by changing Mo doping concentration. The Mo doped anatase TiO₂ will be a very useful photocatalyst with enhanced visible light photocatalytic activity.     

High-energy frenkel cation exciton and specific features of its self-trapping in the CdI<Subscript>2</Subscript>-PbI<Subscript>2</Subscript> crystal system

It has been shown using atomic-force microscopy that the PbI₂ impurity is embedded in the CdI₂ crystal lattice in the form of nanocrystalline inclusions. The model of a high-energy cation exciton related to the ³ P ₂ state of a free Pb²⁺ ion has been considered for the impurity absorption (excitation) band at 3.23 eV. The resonance narrow photoluminescence bands with the split absorption band at 3.12 and 3.20 eV have been compared with the emission of a free Frenkel exciton. It has been demonstrated that, in the temperature range 25–45 K, there arises a self-trapped exciton state, and the main role in its formation is played by the bending vibrations of the CdI₂ crystal lattice. The potential barrier separating the self-trapped state from the free exciton is 23 meV. The photoluminescence band at 2.4 eV is assigned to the emission of the self-trapped high-energy cation exciton of PbI₂ in the CdI₂ crystal lattice.     

掺稀土元素Dy和Mn,P,Cu的MgSO4的热释发光光谱

实验测定了MgSO₄:Dy,Mn和MgSO₄:Dy,P以及MgSO₄:Dy,P ,Cu等的热释光磷光体的三维发光谱.结果表明,掺入Dy的MgSO₄磷光体的热释发 光谱线的波长与Dy³⁺离子的能级跃迁相关,Dy³⁺为热释光主要发光 中心.MgSO₄中只掺入Mn时,温度在140℃和190℃附近呈现波长为660nm宽范围的 连续发光带,这是Mn形成的发光中心的 关键词： 热释发光光谱 稀土元素镝 硫酸镁     

First-principles study on anatase TiO2 codoped with nitrogen and praseodymium

The crystal structures, electronic structures and optical properties of nitrogen or/and praseodymium doped anatase TiO₂ were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on density functional theory. Highly efficient visible-light-induced nitrogen or/and praseodymium doped anatase TiO₂ nanocrystal photocatalyst were synthesized by a microwave chemical method. The calculated results show that the photocatalytic activity of TiO₂ can be enhanced by N doping or Pr doping, and can be further enhanced by N+Pr codoping. The band gap change of the codoping TiO₂ is more obvious than that of the single ion doping, which results in the red shift of the optical absorption edges. The results are of great significance for the understanding and further development of visible-light response high activity modified TiO₂ photocatalyst. The photocatalytic activity of the samples for methyl blue degradation was investigated under the irradiation of fluorescent light. The experimental results show that the codoping TiO₂ photocatalytic activity is obviously higher than that of the single ion doping. The experimental results accord with the calculated results.     

Raman and far IR studies on Ag2CdI4 and Cu2CdI4 superionic compounds

Raman spectral studies, far infrared reflection and transmission spectra for the superionic conductors Ag₂CdI₄, Cu₂CdI₄ at 300 K are reported. From these studies the TO and LO modes are assigned and optical conductivity in the region 30 cm^-1-150 cm^-1 are calculated. The behaviour of conductivity in this frequency region is explained on the basis of jump diffusion model.     

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.     

Structural and transport properties of CdI2 doped silver ion conducting system

The glass system xCdI₂-(100−x)[2Ag₂O-(0.7V₂O₅-0.3B₂O₃)] with different amount of dopant salt have been prepared by melt quenching technique. The sample obtained were pulverized and characterized by XRD, DSC, and FTIR. The electrical conductivity studies of the samples have been carried out at different temperatures and frequencies. Conductivity of the glasses increased with the increase in the CdI₂ contents and attains a value of 7.76×10⁻⁴ S/cm at room temperature for the composition having x=30 mol% of CdI₂. Infrared spectroscopic studies on these glasses indicated that the oxyanion network was not affected by the addition of CdI₂. The transport number of the silver ion determined by emf method is nearly unity. The frequency dependence of electrical conductivity for various glass compositions at different temperature has been analyzed in terms of Jonscher's Universal expression. In the present CdI₂ doped system, the conduction is due to the Ag⁺ ions attached to the AgI which is formed due to the exchange reaction between CdI₂ and Ag₂O.     

Electronic structures,magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2

Utilizing first-principles calculations, the electronic structures, magnetic properties and band alignments of monolayer MoS₂ doped by 3d transition metal atoms have been investigated. It is found that in V, Cr, Mn, Fe-doped monolayers, the nearest neighboring S atoms (S_NN) are antiferromagnetically polarized with the doped atoms. While in Co, Ni, Cu, Zn-doped systems, the S_NN are ferromagnetically coupled with the doped atoms. Moreover, the nearest neighboring Mo atoms also demonstrate spin polarization. Compared with pristine monolayer MoS₂, little change is found for the band edges' positions in the doped systems. The Fermi level is located in the spin-polarized impurity bands, implying a half-metallic state. These results provide fundamental insights for doped monolayer MoS₂ applying in spintronic, optoelectronic and electronic devices.     

Absorption spectrum of thin K<Subscript>2</Subscript>CdI<Subscript>4</Subscript> films

The absorption spectrum of thin films of a new compound, K₂CdI₄, was studied. It was established that this compound belongs to direct-bandgap dielectrics and that its low-frequency electronic and excitonic excitations are localized in CdI ₄ ^2? structural blocks of the crystal lattice. It was found that, in M₂CdI₄ compounds (M = K, Rb, Cs), the bandgap width E _g grows and the spin-orbit splitting of the valence band top decreases with increasing ionic radius of the alkali metal.     

Manifestation of nano-sized effects in photoinduced nonlinear optics of CdI2–Cu layered single crystals

The infrared (IR) induced second harmonic generation in the thin CdI₂–Cu crystalline layers was discovered. With decreasing thickness of the CdI₂–Cu crystals up to several nanometers value of second-order nonlinear optical susceptibility d₁₄ (at wavelength λ=2.76 μm) for the output IR-induced SHG significantly increases. For the Cu content about 0.4% the output SHG signal achieves its maximum at the sample thickness below 2 nm. It is important that for the samples with larger film thickness the corresponding changes have substantially different properties. Limitation of the d₁₄ at the larger concentration is probably caused by formation of the Cu clusters limiting the enhancement of the hyperpolarizability for particular cluster as well as total nonlinear dielectric susceptibility.     

Structures and luminescence properties of Yb3＋ in the double perovskites Ba2YB＇O6 （B＇=Ta5＋, Nb5＋） phosphors

The Yb³⁺ doped Ba₂YB'O₆ (B'=Ta⁵⁺, Nb⁵⁺) were prepared by high temperature solid-state reaction method, their structures were determined by x-ray diffraction and refined by Rietveld method. The diffuse reflection absorption, excitation and emission spectra of Yb³⁺:Ba₂YB'O₆ (B'=,Ta⁵⁺, Nb⁵⁺) were measured at room temperature. Under the excitation of ultraviolet light, these phosphors exhibit broad charge transfer band emissions of TaO₆ or NbO₆ centre with large Stokes shift. The Yb³⁺ doped into these hosts are situated at Y³⁺ sites of cubic symmetry (O_h). The experimental energy levels of Yb³⁺ in Ba₂YTaO₆ and Ba₂YNbO₆ were determined by photoluminescence and diffuse reflection absorption spectra. Their wavefunctions and theoretical energy levels were obtained by diagonalising the Hamiltonian matrix. The experimental energy levels were fitted by Levenberg--Marquardt iteration algorithm to determine crystal field parameters. Then, the magnetic-pole transition line strengths of Yb³⁺:Ba₂YB'O₆(B'=Ta⁵⁺, Nb⁵⁺) from (²F_5/2)Γ₈^- to the low-energy states were calculated.     

First-principles study of ferromagnetism in N doped TiO2 and TiO

N doped TiO is nonmagnetic, in which spin-split impurity states are not induced near the Fermi energy (E_F) by N dopant. N doped TiO₂ along with transition-metal (TM) doped TiO is magnetic, in which spin-split impurity states are induced across E_F. The magnetic moment is determined by the 3d4s electron configurations and the valence states of TM-dopant ions when they substitute Ti. Hence, the origin of ferromagnetism of N doped TiO₂ and TiO is not closely related to the width of the band gaps of host oxides, but would be crucially related to that if the dopant can induce spin-split impurity states near E_F.