不同浓度Cu掺杂SnO2材料电学和力学性质的研究

为研究Cu掺入对SnO_2性能的影响,本文采用密度泛函理论和平面波赝势法,建立了未掺杂SnO_2和不同比例Cu掺杂的SnO_2晶胞模型,对Sn_(1-x)Cu_xO_2(x=0、0.083、0.125、0.167、0.25、0.5)超晶胞体系进行优化计算、能量计算和弹性模量计算,得到晶格常数、弹性模量、电荷分布、能带结构和态密度图.研究表明:掺杂能够使得材料的弹性模量大幅减小,对应的硬化函数值降低,易于材料加工;在电性质方面,掺杂后,材料均属于直接带隙半导体材料.当x0.25时,由于掺杂浓度过高使得晶格发生畸变,电性质与未掺杂情况类似;当x0.25时,随着掺杂浓度的降低,导带收缩加剧,局域性增强,禁带宽度变窄,使得电子从价带受激跃迁所需能量降低,故掺杂后材料表现出半金属性,导电性增强.     

Thermoelectric Properties of the Layered Compound GeBi4Te7 Doped with Copper

The effect of Cu doping (0.05–0.20 at. %) on the thermoelectric and transport properties of the layered compound GeBi₄Te₇ (with a small Ge deficiency) was studied. According to x-ray diffraction data obtained on cleaved (001) surfaces, Cu doping increases the c cell parameter, presumably because some of the Cu atoms are incorporated in the van der Waals gaps between the five- and seven-layer slabs. In addition, Cu doping reduces lattice thermal conductivity and increases electron mobility. The thermoelectric figure of merit of the material with the optimum Cu content (0.05 at. %) is ZT = 0.65 around 330 K.     

掺杂单层MoS_2电子结构的第一性原理计算

采用第一性原理研究Cu,Ag,Au掺杂单层MoS_2的键长畸变、能带结构和态密度。探讨Cu,Ag,Au掺杂对单层MoS_2电子结构的影响。结果表明:Cu,Ag,Au在S位掺杂的杂质能都低于在Mo位掺杂的杂质能,其在S位掺杂的体系的稳定性强于在Mo位掺杂的体系。在S位掺杂时,杂质与最近邻的Mo,S原子的键长都发生了畸变,畸变率最大的是dAu-Mo,达23.8%。与单层MoS_2的超胞相比,掺杂体系的禁带中出现了4条新能级,导带和价带的能量向低能区移动。杂质原子周围存在着电荷聚集,同时也存在电荷损失。     

Electronic Structure of New Superconducting Perovskite MgCNi3

The electronic structures of new superconducting perovskite MgCNi3 and related compounds MgCNi2T (T=Co, Fe, and Cu) have been studied using MS-Xa method. In MgCNi3, the main peak of density of states is located below the Fermi level and dominated by Ni d. From the results of total energy calculations, it was found that the number of Ni valence electron decreases faster for the Fe-doped case than that for the Co-doped case. The valence state of Ni changes from +1.43 in MgCNi2Co to +3.02 in MgCNi2Fe. It was confirmed that Co and Fe dopants in MgCNi3 behave as a source of d-band holes and the suppression of superconductivity occurs faster for the Fe-doped case than that for the Co-doped case. In order to explain the fact that Co and Fe dopants in MgCNi3 behave as a source of d-band holes rather than magnetic scattering centers that quench superconductivity, we have also investigated the effects of electron (Cu) doping on the superconductivity and found that both electron (Cu) doping and hole (Co, Fe) dopin     

铜掺杂纳米二氧化钛颗粒的相变研究

采用溶胶-凝胶法制备铜掺杂的纳米二氧化钛颗粒。应用X射线衍射(XRD)、透射电子显微镜(TEM)、扫描透射电子显微镜(STEM)、X射线光电子能谱(XPS)和紫外-可见分光光度计(UV-Vis)技术对纳米二氧化钛颗粒的物相组成、平均晶粒尺寸、微观结构、化学态及光吸收性能进行表征。结果表明:Cu掺杂抑制TiO_2的相变,在650℃时Cu的氧化物CuO在TiO_2颗粒表面出现,掺杂的Cu离子以Cu^+的形式存在。掺杂Cu的TiO_2光吸收带边显著红移,随着Cu掺杂量的提高,样品光吸收度提高,随着温度的升高,样品紫外-可见光光谱吸收带边红移。     

Growth of SnO(2) nanocrystals controlled by erbium doping in silica

We investigate the effects of erbium doping on SnO(2) nanoclustering in Sn-doped silica. Vibrational spectroscopy data from Raman and infrared absorption measurements show nanostructuring effects on the SnO(2) nanophase. Ultraviolet absorption spectra evidence a gap shift ascribable to size-dependent quantum confinement, also suggesting a role of erbium doping in determining cluster sizes and the amount of localized states on the nanophase boundary. Transmission electron microscopy confirms and details the spectroscopic data. As a result of these measurements, we find that the nanocrystal size distribution becomes narrower, increasing the erbium concentration, while the density of localized states at the nanocrystal surface decreases. The distribution of erbium ions among the possible environments is then examined through simultaneous spectroscopy of luminescence excited by nanocrystal-to-erbium energy transfer and the absorption of nanocrystal luminescence by erbium ions. This analysis shows that erbium behaves as an extrinsic nucleation centre of the SnO(2) nanophase at low doping levels, whereas at high concentrations it modifies the matrix, hindering the growth of SnO(2) crystals and passivating the interface.     

Localized auxin peaks in concentration-based transport models of the shoot apical meristem

We study the formation of auxin peaks in a generic class of concentration-based auxin transport models, posed on static plant tissues. Using standard asymptotic analysis, we prove that, on bounded domains, auxin peaks are not formed via a Turing instability in the active transport parameter, but via simple corrections to the homogeneous steady state. When the active transport is small, the geometry of the tissue encodes the peaks’ amplitude and location: peaks arise where cells have fewer neighbours, that is, at the boundary of the domain. We test our theory and perform numerical bifurcation analysis on two models that are known to generate auxin patterns for biologically plausible parameter values. In the same parameter regimes, we find that realistic tissues are capable of generating a multitude of stationary patterns, with a variable number of auxin peaks, that can be selected by different initial conditions or by quasi-static changes in the active transport parameter. The competition between active transport and production rate determines whether peaks remain localized or cover the entire domain. In particular, changes in the auxin production that are fast with respect to the cellular life cycle affect the auxin peak distribution, switching from localized spots to fully patterned states. We relate the occurrence of localized patterns to a snaking bifurcation structure, which is known to arise in a wide variety of nonlinear media, but has not yet been reported in plant models.     

Excitonic Mechanism of Local Phase Transformations by Optical Pumping

Transformations of cooperative electronic states by impacts of optical pumping and/or electrostatic doping is a new mainstream in physics of correlated systems. Here we present a semi-phenomenological modeling of spatio-temporal effects in a system where the light absorption goes through a channel creating the excitons—intra-molecular ones or bound electron–hole pairs—and finally the condensate of optical excitons feeds and stimulates phase transformations. Interacting with a near-critical order parameter and deformations, the excitons are subject to self-trapping. That locally enhances their density which can surpass a critical value to trigger the phase transformation, even if the mean density is below the required threshold. The model can be used e.g. as a simplified version of optically induced neutral-ionic transitions in organic chain compounds.     

Electrical transport mechanisms in a-Se95M5 films (M = Ga, Sb, Bi)

The temperature dependence of direct current (dc) conductivity has been reported in thin films of a-Se₉₅M₅ (where M = Ga, Sb, Bi), in the temperature range 219-375 K, in order to identify the conduction mechanism and to observe the doping effect of different metals on amorphous selenium. It is found that the conduction in high temperature range (314-375 K) is due to thermally activated tunneling of charge carriers in the band tails of localized states; and in the low temperature range (219-314 K) conduction takes place through variable range hopping in the localized states near the Fermi level. Current-voltage (I-V) measurements at high electric fields (the field dependence of dc conductivity) have also been carried out for the samples of present system. The analysis of data shows the existence of space charge limited conduction (SCLC) in these glassy alloys. The density of localized states near the Fermi level is calculated for these alloys using dc conductivity (Mott parameters) and SCLC measurements data. The properties have been found to be highly composition dependent.     

Electron propagation along Cu nanowires supported on a Cu(111) surface

We present a joint experimental-theoretical study of the one-dimensional band of excited electronic states with sp character localized on Cu nanowires supported on a Cu(111) surface. Energy dispersion and lifetime of these states have been obtained, allowing the determination of the mean distance traveled by an excited electron along the nanowire before it escapes into the substrate. We show that a Cu nanowire supported on a Cu(111) surface can guide a one-dimensional electron flux over a short distance and thus can be considered as a possible component for nanoelectronics devices.     

Stripes with Spin Canting in the Three-Band Hubbard Model

In underdoped cuprates, both stripes and spiral states may account for the incommensurate spin response observed by elastic neutron scattering experiments. Here, we investigate the respective stability of both textures within the framework of the three-band Hubbard model which we treat within the unrestricted Gutzwiller approximation. Our calculations indicate that for parameter sets appropriate for lanthanum cuprates and small doping nor purely longitudinal stripes nor uniform spirals are stable but stripes with significant spin canting. Indeed at small doping uniform spirals are unstable toward nanoscale phase separation.     

Improvement of Coercivity and Corrosion Resistance of Nd-Fe-B Sintered Magnets with Cu Nano-particles Doping

Nd-Fe-B permanent magnets with a small amount of Cu nano-particles doping have been prepared by conventional sintered method.Effects of Cu content on magnetic properties,corrosion resistance,and oxidation properties of the magnets have been studied.It shows that the coercivity rises gradually,while the remanence decreases simultaneously with increasing Cu doping amount.Microstructure observation reveals that Cu element enriches mainly the Nd-rich phase.Autoclave test results show that the corrosion rate of the magnets decreases with increasing Cu content.After oxidation,the maximum energy product loss of the magnets with 0 and 0.2 wt% Cu nano-particles doping are 6.13% and 0.99%,respectively.Therefore,it is concluded that Cu nano-particles doping is a promising way to enhance the coercivity and corrosion resistance of sintered Nd-Fe-B magnets.     

Density functional calculations on the mechanical properties of nitrogen or oxygen doped crystalline Ge2Sb2Te5

The mechanical properties of pure and doped crystalline Ge2Sb2Te5 were investigated by using density functional calculations. Nitrogen or oxygen was added at either the interstitial or substitutional sites of cubic Ge2Sb2Te5. The lattice parameter, elastic stiffness and related moduli were investigated from the viewpoint of the doping concentration, dopant species, dopant states and film direction. The effect of the doping concentration was more dominant than those of the dopant species and their states on the non-directionality properties, such as the bulk modulus and lattice parameter. It turned out that Ge2Sb2Te5 became slightly more rigid as the doping concentration of nitrogen or oxygen increased. On the other hand, the effect of the film direction on the directional properties, such as the biaxial modulus of the Ge2Sb2Te5 film, was found to be more predominant than that of doping. The biaxial modulus of the (001) oriented film was calculated to be much higher than those of the other films, indicating that the (001) film is the most vulnerable to thermal stress.     

Facile Synthesis as well as Structural,Raman, Dielectric and Antibacterial Characteristics of Cu Doped ZnO Nanoparticles

Here, undoped and Cu doped ZnO nanoparticles(NPs) have been prepared by chemical co-precipitation technique. X-ray diffraction(XRD) results reveal that Cu ions are successfully doped into ZnO matrix without altering its wurtzite phase. The single wurtzite phase of ZnO is retained even for 10 wt% Cu doped ZnO sample. It is observed from the electron microscopy results that higher level of Cu doping varies the morphology of ZnO NPs from spherical to flat NPs. Moreover, the particle size is found to increase with the increase in Cu doping level. Raman spectroscopy results further confirm that Cu dopant has not altered the wurtzite structure of ZnO. Impedance spectroscopy results reveal that the dielectric constant and dielectric loss have increasing trend with Cu doping. Cu doping has been found to slightly decrease the bactericidal potency of ZnO nanoparticles.     

Deterministic Magnetization Reversal in Synthetic Antiferromagnets using Natural Light

Traditional current-driven spintronics is limited by localized heating issues and large energy consumption, restricting their data storage density and operation speed. Meanwhile, voltage-driven spintronics with much lower energy dissipation also suffers from charge-induced interfacial corrosion. Thereby finding a novel way of tuning ferromagnetism is crucial for spintronics with energy-saving and good reliability. Here, a visible light tuning of interfacial exchange interaction via photoelectron doping into synthetic antiferromagnetic heterostructure of CoFeB/Cu/CoFeB/PN Si substrate is demonstrated. Then, a complete, reversible magnetism switching between antiferromagnetic (AFM) and ferromagnetic (FM) states with visible light on and off is realized. Moreover, a visible light control of 180° deterministic magnetization switching with a tiny magnetic bias field is achieved. The magnetic optical Kerr effect results further reveal the magnetic domain switching pathway between AFM and FM domains. The first-principle calculations conclude that the photoelectrons fill in the unoccupied band and raise the Fermi energy, which increases the exchange interaction. Lastly, a prototype device with visible light control of two states switching with a 0.35% giant magnetoresistance ratio change (maximal 0.4%), paving the way toward fast, compact, and energy-efficient solar-driven memories is fabricated.     

Electronic Properties and Lattice Dynamics Studies of the Nickel-Based Superconductor ThNiAsN

We perform theoretical studies of the newly discovered nickel-based pnictide ThNiAsN. The obtained large density of states may explain the normal-state Sommerfeld coefficient observed by former experiments. The obtained band structure and Fermi surfaces are rather two-dimensional with a small hole-like Fermi surface around X point and three electron-like ones around M point, which share great similarities with LaNiAsO. Meanwhile, the lattice dynamics of ThNiAsN are also studied within density functional perturbation theory (DFPT). The electron-phonon coupling constant is 0.67, suggesting that ThNiAsN is a phonon-mediated superconductor. In the end, as a prototype of nickel-based superconductor, we obtain an effective tight-binding model by means of the maximally localized Wannier function (MLWF). Based on this model, the nesting properties have been studied using Lindhard function for nominal doping and hole doping. We find the hole doping will introduce better nesting properties, making this system a potential candidate to develop magnetic and unconventional superconducting instabilities.     

Multicolor luminescence from transition metal ion (Mn2+ and Cu2+) doped ZnS nanoparticles

Mn and Cu doped ZnS nanoparticles in powder form were prepared by a simple solvothermal route. Particle size and crystal structure of the products were investigated through X-ray diffraction study revealing the formation of cubic ZnS nanoparticles of average diameter 2.5 nm. Particle size was also verified by the high resolution transmission electron microscopic images. Blue emission at approximately 445 nm was observed from the undoped sample, which was attributed to the presence of large surface defects. With increasing doping concentration the defect related emission gradually quenches and subsequently the impurity related emissions appeared. Mn doped samples exhibited orange emission at approximately 580 nm which may be attributed to the transition between (4)T1 and (6)A1 energy levels of the Mn2+ 3d states. Whereas, the Cu doped ZnS nanoparticles exhibited a red shifted strong blue emission at approximately 466 nm which is attributed to the transition of the electrons from the surface states to the 't2' levels of Cu impurities.     

Potential Link between Cu Surface and Selective CO2 Electroreduction: Perspective on Future Electrocatalyst Designs

Electrochemical reduction of carbon dioxide (CO₂RR) product distribution has been identified to be dependent on various surface factors, including the Cu facet, morphology, chemical states, doping, etc., which can alter the binding strength of key intermediates such as *CO and *OCCO during reduction. Therefore, in-depth knowledge of the Cu catalyst surface and identification of the active species under reaction conditions aid in designing efficient Cu-based electrocatalysts. This progress report categorizes various Cu-based electrocatalysts into four main groups, namely metallic Cu, Cu alloys, Cu compounds (Cu + non-metal), and supported Cu-based catalysts (Cu supported by carbon, metal oxides, or polymers). The detailed mechanisms for the selective CO₂RR are presented, followed by recent relevant developments on the synthetic procedures for preparing Cu and Cu-based nanoparticles. Herein, the potential link between the Cu surface and CO₂RR performance is highlighted, especially in terms of the chemical states, but other significant factors such as defective sites and roughened morphology of catalysts are equally considered during the discussion of current studies of CO₂RR with Cu-based electrocatalysts to fully understand the origin of the significant enhancement toward C₂ formation. This report concludes by providing suggestions for future designs of highly selective and stable Cu-based electrocatalysts for CO₂RR.     

Influence of counter ion on polyaniline and polypyrrole

The electronic, magnetic, optical and redox properties of conjugated polymers are greatly influenced by structure, electronegativity, solvation and orientation of a counter ion. The doping by counter ion not only creates a band structure but also stabilizes localized bound states to impart unusual optical and magnetic properties to macromolecular system. When the polymer is in contact with solution of an electrolyte, counter ion tends to be solvated and mobile in the polymer phase, imparting it a property of ion exchange membrane. Here we briefly summarize the influence of anion on properties and electrochemical behaviour of polyaniline and polypyrrole.     

A comparative study of the effects of Cu,Rh doping on the microstructure,morphological and optical properties of tin dioxide nanocrystallines

Based on the method of bridging coordinated precursor, pure and Cu, Rh doped tin oxide have been synthesized in order to investigate the influence of metal doping and multi-metal doping on the microstructure and optical properties of the host material. We attest to the formation of a chain-like precursor by FTIR analysis. All the studied systems were characterized by XRD, TEM/HRTEM and UV-VIS. Although Cu doping has few effects on the microstructure, it improves the optical properties of the host material. However Rh doping can apparently affect both the microstructure and the optical property. In the co-doped system, Cu doping reduces the effectiveness of Rh doping greatly.