等电子杂质Sb对InP中缺陷的影响

用光致发光和正电子湮没技术研究了掺Sb InP单晶的“本征缺陷”。发现元素Sb的掺入导致磷空位(V_p)或者是V_p与杂质络合物的光致发光峰消失。用正电子湮没技术的测量也表明掺Sb的InP晶体中单空位浓度有所降低,两种方法测量的结果对应得很好。我们认为InP中掺Sb能有效地降低晶体中的本征缺陷。

杂质原子与金属相互作用的一种电子论

已有的根据量子力学和固体理论基本原理处理分子和固体结合特性的理论方法,受所研究对象的大小和对称性的限制,至今还不可能很好地处理许多低对称性系统问题。最近十年以来,一种建立在密度泛函理论基础上的新的理论方法则提供了这一可能。事实表明,它可以成功地说明低对称性系统的许多特性和现象。特别是加上一定的修正之后,该理论可以获得和实验资料定量上或半定量上一致的结果。本文将结合杂质原子与金属相互作用问题,介绍并讨论这一新的理论方法。

GaAs_(1-x)P_x∶N间接能隙材料的光致发光谱

前言近年来,对GaAs1-xPx材料的发光性质,国外已进行了许多研究。尤其是关于等电子杂质氮的参与对发光性质的影响,引起了更多人的注意,通过离子注入氮的掺杂,又使研究的范围向间接能隙区推进。以上这些研究所围绕的中心问题,在应用上,主要是发光二极管（LED）的发光效率和发光波长两方面。而GaAsP材料正是目前国内以致国际制造LED的重要材料,对它进行研究是有一定意义的。

CO_2激光器用的低吸收锗窗

根据半导体理论分析了ＣＯ２激光器锗窗的吸收。控制施主浓度和掺杂等电子杂质，可以获得低吸收锗窗。

Preparation, characterization, and catalytic performance of high efficient CeO_2-MnO_x-Al_2O_3 catalysts for NO elimination

A series of CeO2‐MnOx‐Al2O3 mixed oxide catalysts （Ce：Mn：Al mole ratio=6：4：x, x=0.25, 0.5, 1, 2） were prepared by a simple one‐step inverse co‐precipitation method to investigate the influence of the incorporation of Al3＋ into CeO2‐MnOx mixed oxides. CeO2‐MnOx, CeO2‐Al2O3, and MnOx‐Al2O3 mixed oxides, and CeO2 were prepared by the same method for comparison. The samples were characterized by XRD, Raman, N2 physisorption, H2‐TPR, XPS, and in situ DRIFTS. The catalytic re‐duction of NO by CO was chosen as a model reaction to evaluate the catalytic performance. The incorporation of a small amount of Al3＋into CeO2‐MnOx mixed oxides resulted in a decrease of crys‐tallite size, with the increase of the BET specific surface area and pore volume, as well as the in‐crease of Ce3＋and Mn4＋. The former benefits good contact between catalyst and reactants, and the latter promotes the adsorption of CO and the desorption, conversion and dissociation of adsorbed NO. All these enhanced the catalytic performance for the NO＋CO model reaction. A reaction mecha‐nism was proposed to explain the excellent catalytic performance of CeO2‐MnOx‐Al2O3 catalysts for NO reduction by CO.

Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite

The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice.

分子束外延生长ZnSe p-n结的蓝色电致发光

利用光致发光光谱的方法研究了分子束外延生长氧掺杂ZnSe的光学特性。结果发现氧在ZnSe中作为一种等电子杂质起受主的作用,这种作用与通常使用的掺杂剂如氮所起的作用相同。由ZnSe p-n结得到了蓝色电致发光。Ga和O分别用作n型和p型ZnSe的掺杂剂。电子束感生电流(EBIC)的结果有力地证实了p-n结的形成。室温下46(?)0(?)和77K下44600的带边发射在p-n结的电致发光光谱中占主导地位。

Electronic States of a Shallow Hydrogenic Donor Impurity in Different Shaped Semiconductor Quantum Wells

The shallow hydrogenic donor impurity states in square, V-shaped, and parabolic quantum wells are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The first four impurity energy levels and binding energy of the ground state are more easily calculated than with the variation method. The calculation results indicate that impurity energy levels decrease with the increase of the well width and decrease quickly when the well width is small. The binding energy of the ground state increases until it reaches a maximum value, and then decreases as the well width increases. The results are meaningful and can be widely applied in the design of various optoelectronie devices.

Influence of impurities on microstructure and mechanical properties of ZK60 magnesium alloy

The influence of impurity content on the microstructure and mechanical properties of ZK60 magnesium alloys was investigated by optical microscopy,scanning electron microscopy and tensile test.ZK60 alloys were prepared by changing holding time of alloy melt during semi-continuous casting in order to control the content of impurity elements.The alloy with lower purity content is found to have less second precipitates and larger grain size in the as-cast state.However,in the as-extruded state,reducing impurities brings about a decrease in grain size and an increase in yield strength from 244 MPa to 268 MPa,while the elongations in the as-extruded alloys with different contents of impurities are almost the same.After T5 treatment,impurity content is found to have more obvious effect on the yield strength of ZK60 alloy.The yield strength of ZK60-45 alloys with low impurity content is increased up to 295 MPa after T5 treatment.

First-principles calculation of electronic properties of N-and X(X=S,Se,Te)-codoped anatase TiO_2

The impact of N-and X（X=S,Se,Te）-codoping on electronic properties of anatase TiO2 has been systematically investigated using density functional theory （DFT）.The optimized geometry shows that there is large lattice expansion for the codoped anatase TiO2 due to large atomic radius of the codoped atom.The calculated substitution energies indicate that incorporation of X（X =S,Se,Te） into N-doped bulk TiO2 can not promote synergistic effect on N after substituting for Ti,whcreas it is bctter after substituting for O.According to the total density of states （DOS） and corresponding partial DOS （PDOS）,it can be seen that substituting X（X =S,Se,Te） for O,N 2p orbital is strongly hybridized with impurity states （S 3p,Se 4p,Te 5p）.After substituting X（X=S,Se,Te） for Ti,conduction band is mainly dominated by Ti 3d orbit and S 3p （Se 4p or Te 5p）-N 2p-Ti 3d hybridized states are formed.Based on Bader analysis,it can be indicated that the electron transfer is from N to X（X=S,Se,Te） if substituting X（X=S,Se,Te） for O,but it is opposite if substitute X（X=S,Se,Te） for Ti.

Effects of Eu_2O_3 doping on microstructural and electronic properties of ZnO Bi_2O_3-based varistor ceramics prepared by high-energy ball milling

ZnO-Bi2O3-based varistor ceramics doped with EU2O3 in a range from 0 to 0.4% were obtained by high-energy ball milling and fired at 900-1000 ℃ for 2 h. XRD and SEM were applied to determine the phases and microstructure of the varistor ceramics. A DC parameter instrument was applied to investigate the electronic properties and V-I characteristics. The XRD analysis of Eu2O3-doped ZnO-Bi2O3-based varistor ceramics shows that the ZnO, Eu-containing Bi-rich, Zn7Sb2O12-type spinel and Zn2Bi3Sb3O14-type which is the pyrochlore phase are present. With increasing Eu2O3 content, the average size of ZnO grain firstly decreases and then increases. The grain boundary defect model was particularly used to explain the excellent nonlinearity of ZnO-Bi2O3-based varistor ceramics with the addition of0.1% Eu2O3 and sintered at 950 ℃.

Effect of Ni-doping on electrochemical capacitance of MnO_2 electrode materials

Mn/Ni composite oxides as active electrode materials for supercapacitors were prepared by solid-state reaction through the reduction of KMnO4 with manganese acetate and nickel acetate at low temperature. The products were characterized by X-ray diffractometry(XRD) and transmission electron microscopy(TEM). The electrochemical characterizations were performed by cyclic voltammetry (CV) and constant current charge-discharge in a three-electrode system. The effects of different potential windows, scan rates, and cycle numbers on the capacitance behavior of Mn0.8Ni0.2Ox composite oxide were also investigated. The results show that the composite oxides are of nano-size and amorphous structure. With increasing the molar ratio of Ni, the specific capacitance goes through a maximum at molar fraction of Ni of 20%. The specific capacitance of Mn0.8Ni0.2Ox composite oxide is 194.5 F/g at constant current discharge of 5 mA.

Long-term Hardening Characteristics of Prestressed Anchorage Grout

Grout plays an important role in the transmission and maintenance of anchoring force,and in the protection of anchorage materials against corrosion.Thus,the hardening characteristics of grout directly affect the anchoring effectivity and long-term reliability.We have excavated a prestressed anchorage which has been in service for 20 years,and have tested the grout which has worked for that long period under complicated geological conditions through strength tests and have analyzed its mineral composition using scanning electron microscopy(SEM) and X-ray diffraction(XRD).The results show that the mineral composition of the 12.5 m segment differs from other segments,and corresponds with poor coagulation characteristics of the 12.5 m segment grout.Analysis shows that unhydrated tricalcium silicate may be the reason for the localized poor coagulation.

Synthesis of Nitrogen-Doped Graphene via Thermal Annealing Graphene with Urea

Chemical doping is an effective method to intrinsically modify the chemical and electronic property of graphene. We propose a novel approach to synthesize the nitrogen-doped graphene via thermal annealing graphene with urea, in which the nitrogen source can be controllably released from the urea by varying the annealed temperature and time. The doped N content and the configuration N as well as the thermal stabilities are also evaluated with X-ray photoelectron spectroscopy and Raman spectra. Electrical measurements indi- cate that the conductivity of doped graphene can be well regulated with the N content. The method is expected to produce large scale and controllable N-doped graphene sheets for a variety of potential applications.

Weakly Coupled Three-Layer Quantum Dot with a Charged Impurity inMagnetic Field

The states of a weakly coupled 3-quantum-dot system with an external charged impurity located on the -axis are studied in a magnetic field. The evolutions of the true ground state with the magnetic field B are obtained for various impurity cases. It is found that the negative charge impurity would promote the phase transition of the true ground state.

Kinetic Energy Driven Superconductivity in the Electron Doped CobaltateNa_xCoO_2 · gH_2O

Within the charge-spin separation fermion-spin theory, we show that themechanism of superconductivity in the electron doped cobaltate Na_x CoO_2 · gH_2O is ascribed toits kinetic energy. The dressed fermions interact occurring directly through the kinetic energy byexchanging magnetic excitations. This interaction leads to a net attractive force between dressedfermions, then the electron Cooper pairs originating from the dressed fermion pairing state are dueto the charge-spin recombination, and their condensation reveals the superconducting ground state.The superconducting transition temperature is identical to the dressed fermion pair transitiontemperature, and is suppressed to a lower temperature due to the strong magnetic frustration. Theoptimal superconducting transition temperature occurs in the electron doping concentration δ ≈0.29, and then decreases for both underdoped and overdoped regimes, in qualitative agreement withthe experimental results.

Electronic Structure and Optical Properties of Antimony-Doped SnO_2 from First-Principle Study

A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1xO system.The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory.The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration.The increasing Sb concentration induces the band gap narrowing.Optical transition has shifted to the low energy range with increasing Sb concentration.Other important optical constants such as the dielectric function,reflectivity,refractive index,and electron energy loss function for Sb-doped SnO2 are discussed.The optical absorption edge of SnO2 doped with Sb also shows a redshift.

H_2^+-Like Impurities Confined by Spherical Quantum Dots:a Candidate for Charge Qubits

We have calculated the electron energy of the ground and lower excited states for H_2^+-like impurity statesconfined in finite spherical quantum dots in GaAs.Based on the characteristics of energy levels,we have proposed ascheme for realizing charge qubit composed by the the ground and the first excited states of this confined double donorsystem for the first time.In the proposed scheme the charge qubit is coded in terms of the located electronic states.

Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles

The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of AI1-x Cox N are found with the increase of Co concentrations. The analyses of the band structures and density of states show that AI1-xCoxN alloys exhibit a halfometallie character. Moreover, we have succeeded in demonstrating that Co doped AIN system in x = 0.125 is always antiferromagnetie, which is in good agreement with the experimental results. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally, the optical constants of pure A1N and AI1-xCoxN alloy, such as loss function, refractive index and reflectivity, are discussed.

Shallow Donor Impurity Ground State in a GaAs/AlAs Spherical Quantum Dot within an Electric Field

Using the configuration-integration methods （CI） [Phys. Rev. B 45 （1992） 19], we report the results of the Hydrogenie-impurity ground state in a GaAs/AIAs spherical quantum dot under an electric field. We discuss the variations of the binding energies of the Hydrogenic-impurity ground state as a function of the position of impurity D, the radius R of the quantum dot, and also as a function of electric field F. We find that the ground energy and binding energy of impurity placed anywhere depend strongly on the position of impurity. Also, electric field can largely change the Hydrogenic-impurity ground state only limiting to the big radius of quantum dot. And the differences in energy level and binding energy are observed from the center donor and off-center donor.