First Principle Study on Optical Properties of Tri-Group Doped(6,6) SiC Nanotubes

The optical properties of tri-group（B, Al, Ga, In） doped（6,6） SiC nanotubes（SiCNTs） are studied from first principles. The results show that the main absorption and dispersion of SiCNTs caused by the intrinsic transition appear in the ultraviolet-visible region（below 500 nm）, and the tri-group doping increases the minimum dielectric constant value resulting in enhanced transmittance. In addition, the tri-group doping can introduce a weak absorption and dispersion region in the near-mid-infrared region, and the response peak blue shifts as the diameter of the doping atom increases. Comparative studies of reflectance, absorptivity, and transmittance show that the key factors affecting the transmittance of SiCNTs are reflectance（or refractive index） rather than absorption coefficient.

Optical and defect properties of S-doped and Al-doped GaSe crystals

S-doped and Al-doped GaSe crystals are promising materials for their applications in nonlinear frequency conversion devices. The optical and defect properties of pure, S-doped, and Al-doped GaSe crystals were studied by using photoluminescence（PL） and Fourier transform infrared spectroscopy（FT-IR）. The micro-topography of（0001） face of these samples was observed by using scanning electron microscope（SEM） to investigate the influence of the doped defects on the intralayer and interlayer chemical bondings. The doped S or Al atoms form the SSe^0 or AlGa^＋1） substitutional defects in the layer GaSe structure, and the positive center of AlGa-^＋1 could induce defect complexes. The incorporations of S and Al atoms can change the optical and mechanical properties of the GaSe crystal by influencing the chemical bonding of the layer structure. The study results may provide guidance for the crystal growth and further applications of S-doped and Al-doped GaSe crystals.

Frequency Up-conversion Luminescence Properties and Mechanism of Tm^(3+) /Er^(3+)/Yb^(3+) Co-doped Oxyfluorogermanate Glasses

Oxyfluoride glasses were developed with composition 60GeO 2 ·10AlF 3 ·25BaF 2 ·（1.95-x）GdF 3 · 3YbF 3 ·0.05TmF 3 ·xErF 3 （x=0.02,0.05,0.08,0.11,0.14,0.17）in mole percent.Intense blue（476 nm）,green（524 and 546 nm）and red（658 nm）emissions which identified from the 1G 4 →3H 6 transition of Tm3＋and the（2H 11/2 ,4S 3/2 ）→4I 15/2 ,4F 9/2 →4I 15/2 transitions of Er3＋,respectively,were simultaneously observed under 980 nm excitation at room temperature.The results show that multicolor luminescence including white light can be adjustably tuned by changing doping concentrations of Er3＋ion or the excitation power.In addition,the energy transfer processes among Tm3＋,Er3＋and Yb3＋ions,and up-conversion mechanisms are discussed.

Synthesis and optical properties of turquoise-and green-colored brownmilleritetype Ba_2In_(2-x-y)Mn_xAl_yO_(5+x) codoped with manganese and aluminum

Brownmillerite-type oxides Ba_2In_（2-x-y）Mn_xAl_yO_（5＋x）（0 ≤ x ≤ 0.6, 0 ≤ y ≤ 0.5） were prepared at 1300°C through solid-state reaction. X-ray diffraction（XRD） analysis showed that the structure symmetry evolved from orthorhombic to cubic with increasing Mn and Al contents. When y was greater than 0.3, peaks associated with small amounts of BaAl_2O_4 and Ba_2InAlO_5 impurities were observed in the XRD patterns. When substituted with a small amount of Mn（x ≤ 0.3）, the Ba_2In_（2-x-y）Mn_xAl_yO_（5＋x） samples exhibited an intense turquoise color. The color changed to green and dark-green with increasing Mn concentration. UV–vis absorbance spectra revealed that the color changed only slightly upon Al doping. The valence state of Mn ions in Ba_2In_（2-x-y）Mn_xAl_yO_（5＋x） was confirmed to be ＋5 on the basis of X-ray photoelectron spectroscopic analysis. According to this analysis, the intense turquoise color of the Ba_2In_（2-x-y）Mn_xAl_yO_（5＋x） samples is rooted in the existence of Mn^（5＋）; thus, the introduction of Al does not affect the optical properties of the compounds.

Thermoelectric Properties of Ag-doped In_4Se_(2.95) Polycrystalline Compounds

In_4Se_3-based materials are noticeable n-type thermoelectric materials because of lead-free and intrinsically low lattice thermal conductivity,but the In4Se_3-δ crystals（with Se-deficiency,δ） suffer strong anisotropy and cleavage habit. Thus the researches on polycrystalline In_4Se_3-based materials are of great importance. Herein,we experimentally and theoretically investigated the thermoelectric properties of In_（4-x）Se_（2.95）Ag_x polycrystalline compounds. Ag occupying the intercalation or In4 site is energetically most favorable in light of the density functional theory calculation. The maximum solubility of Ag（x_m） is very low（xm 〈 0.03） and the experimental result indicates that the electrical transport behavior of In_（4-x）Se_（2.95）Ag_x compounds is not significantly optimized by Ag-dopant. Consequently,a maximum ZT of 0.92 at 723 K is obtained by In_（3.98）Se_（2.95）Ag_（0.02） compound that represents 15% enhancement over that of the un-doped one which benefits from the slightly enhanced power factor and the reduced total thermal conductivity.

FORMATION AND PROPERTIES 0F POROUS SILICON LAYER ON HEAVILY DOPED n-Si

The anodic voltammetric curves of heavily doped n-Si in HF solution, on which three different regions have emerged, and were plotted, A porous silicon layer with fine morphology was formed in linear region.

A High-Temperature β-Phase NaMnO2 Stabilized by Cu Doping and Its Na Storage Properties

The high-temperature β-phase NaMnO2 is a promising material for Na-ion batteries（NIBs） due to its high capacity and abundant resources. However, the synthesis of phase-pure -NaMnO2 is burdensome and costineffective because it needs to be sintered under oxygen atmosphere at high temperature and followed by a quenching procedure. Here we first report that the pure β phase can be stabilized by Cu-doping and easily synthesized by replacing a proportion of Mn with Cu via a simplified process including sintering in air and cooling to room temperature naturally. Based on the first-principle calculations, the band gap decreases from 0.7 eV to 0.3 eV, which indicates that the electronic conductivity can be improved by Cu-doping. The designed -NaCu（0.1）Mn（0.9）O2 is applied as cathode in NIBs, exhibiting an energy density of 419 Wh/kg and better performance in terms of rate capability and cycling stability than those in the undoped case.

Effects of Doping on the Magnetic Properties and Frustration of Hexagonal YMn0.9A0.1O3（A=Al,Fe,and Cu）

The doping effects on the frustration and the magnetic properties in hexagonal compounds ot YMn0.9A0.1O3 （A=A1, Fe and Cu） are investigated. Experimental results indicate that both the non-magnetic and magnetic ion dopants lead to the increase of magnetic moments and the decrease of the absolute value of Curie-Weiss temperature （｜θcw｜）- Compared with pure YMnOa, the geometrical frustration of YMn0.9 A0. 1O3 is greatly suppressed and the magnetic coupling in that exhibits dopant-dependent. In addition, for the doped YMno.gAo.103, the antiferromagnetic transition temperature （TN） is also suppressed slightly, which shows an abnormal dilution effect and it may be ascribed to the reduction of frustration due to the chemical substitution.

Effects of Si δ-Doping Condition and Growth Interruption on Electrical Properties of InP-Based High Electron Mobility Transistor Structures

The InGaAs/InAIAs/InP high electron mobility transistor （HEM：F） structures with lattice-matched and pseudo- morphic channels are grown by gas source molecular beam epitaxy. Effects of Si ^-doping condition and growth interruption on the electrical properties are investigated by changing the Si-cell temperature, doping time and growth process. It is found that the optimal Si ^-doping concentration （Nd） is about 5.0 x 1012 cm-2 and the use of growth interruption has a dramatic effect on the improvement of electrical properties. The material structure and crystal interface are analyzed by secondary ion mass spectroscopy and high resolution transmission elec- tron microscopy. An InGaAs/InAiAs/InP HEMT device with a gate length of lOOnm is fabricated. The device presents good pinch-off characteristics and the kink-effect of the device is trifling. In addition, the device exhibits fT = 249 GHa and fmax 〉 400 GHz.

Effect of Chemical Doping on the Electronic Transport Properties of Tailoring Graphene Nanoribbons

The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.

Study on the Growth and Photorefractive Properties of In:Fe:Cu:LiNbO_3 Crystals

Fe（0.2 mol%）：Cu（0.04 mol%）：LiNbO3 crystals with different doping concentration of In^3＋ （0, 1.0, 2.0, 3.0mol%） were grown by Czochralski method, and then oxidized and reduced. The infrared transmittance spectra of crystals were measured to investigate the location of doping ion and its threshold concentration. The photorefractive properties of the crystals were tested by two beam coupling experiment. The results showed that the threshold concentration of In ions is 2.0～ 3.0 mol% and In ions take the place of NbLi^4＋ to form （ InLi^2＋） before reaching its threshold concentration, and then the location of normal Nb ions. In the （2.0 mol%）：Fe：Cu：LiNbO3 crystal with the oxidation treatment having the highest diffraction efficiency （η = 45.8%）, the photo-damage resistance threshold value R of In（3.0 mol%）：Fe：Cu：LiNbO3 was 3.67×10^4 W/cm^2 which was two orders of magnitude higher than that of Fe：Cu：LiNbO3 crystal （4.30×10^2 W/cm^2）. And the photo-damage resistance ability was enhanced by oxidized treatment. The In（2.0～3.0 mol%）：Fe：Cu：LiNbO3 crystals with oxidized treatment have the best photorefractive properties.

Effects of(La,Sr) co-doping on electrical conduction and magnetic properties of BiFeO_3 nanoparticles

Multiferroic material as a photovoltaic material has gained considerable attention in recent years.Nanoparticles（NPs）La_（0.1）Bi_（0.9-x）Sr_xFeO_y（LBSF,x = 0,0.2,0.4） with dopant Sr^（2＋）ions were synthesized by the sol–gel method.A systematic change in the crystal structure from rhombohedral to tetragonal upon increasing Sr doping was observed.There is an obvious change in the particle size from 180 nm to 50 nm with increasing Sr substitution into LBFO.It was found that Sr doping effectively narrows the band gap from～2.08 e V to～1.94 e V,while it leads to an apparent enhancement in the electrical conductivity of LBSF NPs,making a transition from insulator to semiconductor.This suggests an effective way to modulate the conductivity of BiFeO_（3-）based multiferroic materials with pure phase by co-doping with La and Sr at the A sites of BiFeO_3.

Synthesis and Characterization of Cubic Zinc Titanate Doped with Lithium

Cubic （Zn,Li）TiO3 powders were synthesized through a modified sol-gel route including the Pechini process via a three-step heat treatment.The as-synthesized （Zn,Li）TiO3 could be stable up to 1000 °C.The dielectric constant and dielectric loss tangent of all the synthesized （Zn,Li）TiO3 samples at different measurement frequencies showed the similar tendency.At the same frequency,the dielectric constant and the dielectric loss tangent of （Zn,Li）TiO3 samples decreased and increased,respectively,with the lithium doping content increase.The as-prepared （Zn,Li）TiO3 showed improved microwave dielectric properties,and its maximum value of quality factor could reach 34000 GHz.

Electronic Transport Properties of Diblock Co-Oligomer Molecule Devices Sandwiched between Nitrogen Doping Armchair Graphene Nanoribbon Electrodes

We investigate the electronic transport properties of dipyrimidinyl-diphenyl sandwiched between two armchair graphene nanoribbon electrodes using the nonequilibrium Green function formalism combined with a first-principles method based on density functional theory. Among the three models M1–M3, M1 is not doped with a heteroatom. In the left parts of M2 and M3, nitrogen atoms are doped at two edges of the nanoribbon. In the right parts, nitrogen atoms are doped at one center and at the edges of M2 and M3, respectively. Comparisons of M1, M2 and M3 show obvious rectifying characteristics, and the maximum rectification ratios are up to 42.9 in M2. The results show that the rectifying behavior is strongly dependent on the doping position of electrodes. A higher rectification ratio can be found in the dipyrimidinyl-diphenyl molecular device with asymmetric doping of left and right electrodes, which suggests that this system has a broader application in future logic and memory devices.

Dielectric and Electrical Transport Properties of the Fe^(3+)-doped CaCu_3Ti_4O_(12)

CaCu（3-x）FexTi4O（12）（x=0, 0.015, 0.03, 0.045, 0.06） ceramics were synthesized by sol-gel method. The electrical conduction and dielectric measurements show that the doping of a very small amount of Fe（3＋） ions greatly reduces the low-frequency dielectric constants and leakage, and enhances grain resistivity. For the doped samples, the appearance of the strong low-frequency peaks in the spectra of dielectric loss confirms that the doping of Fe（3＋） ions induces the contact-electrode effect on ceramic surface. These great changes of electrical properties may originate from the reduced amount of oxygen vacancies by doping Fe（3＋）

Thermal and structural properties of Nd2O3-doped calcium boroaluminate glasses

Nd^3＋ doped CaO-Al2O-B2O3-CaF2 glasses were prepared by conventional melt-quenching technique,and their structural and thermal properties were studied.The amorphous nature of these samples was confirmed by X-ray diffraction（XRD）.The measured density showed an increase with Nd2O3 doping,at the expense of CaO.Raman spectra presented changes with addition of Nd2O3,which indicated that the network structure of the glasses studied presented various borate groups,such as tetraborates,metaborates,ortho-borates and pyroborates units.The N4 values calculated from FTIR spectra revealed that incorporation of Nd2O3 into glass network converted the structural units from BO4 to BO3.From the analysis of DTA curves,we verified that Tg increased with the addition of Nd2O3;it was similar to the behavior caused by modifier oxides in the structure of borate glasses.Besides that,the calculated glass stability Tx–Tg for doped samples presented a decrease if compared to the undoped glass.Specific heat and thermal conductivity did not present significant changes with Nd2O3 concentration,up to 2.30 mol.%.The results of density,DTA,Raman and FTIR reinforced the idea that Nd2O3 acted as network modifier.

Influence of tension-twisting deformations and defects on optical and electrical properties of B,N doped carbon nanotube superlattices

As the era of nanoelectronics is dawning,CNT（carbon nanotube）,a one-dimensional nano material with outstanding properties and performances,has aroused wide attention.In order to study its optical and electrical properties,this paper has researched the influence of tension-twisting deformation,defects,and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method.Our findings show that if tension-twisting deformation is conducted,then the geometric structure,bond length,binding energy,band gap and optical properties of B,N doped carbon nanotube superlattices with defects and mixed type will be influenced.As the degree of exerted tension-twisting deformation increases,B,N doped carbon nanotube superlattices become less stable,and B,N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations.Proper tension-twisting deformation can adjust the energy gap of the system;defects can only reduce the energy gap,enhancing the system metallicity;while the mixed type of 5%tension,twisting angle of 15° and atomic defects will significantly increase the energy gap of the system.From the perspective of optical properties,doped carbon nanotubes may transform the system from metallicity into semi-conductivity.

Thermoelectric properties of Al-doped ZnO: experiment and simulation

Advancement in doping other elements,such as Ce,Dy,Ni,Sb,In and Ga in ZnO^（[1]）,have stimulated great interest for high-temperature thermoelectric application.In this work,the effects of Al-doping in a ZnO system on the electronic structure and thermoelectric properties are presented,by experiment and calculation.Nanosized powders of Zn_（1-x）Al_xO（x=0,0.01,0.02,0.03 and 0.06） were synthesized by hydrothermal method.From XRD results,all samples contain ZnO as the main phase and ZnAl_2O_4（spinel phase） peaks were visible when Al additive concentrations were just 6 at%.The shape of the samples changed and the particle size decreased with increasing Al concentration.Seebeck coefficients,on the other hand,did not vary significantly.They were negative and the absolute values increased with temperature.However,the electrical resistivity decreased significantly for higher Al content.The electronic structure calculations were carried out using the open-source software package which is based on DFT The energy band gap,density of states of Al-doped ZnO were investigated using PAW pseudopotential method within the LDA ＋ U.The calculated density of states was then used in combination with the Boltzmann transport equation^（[3]） to calculate the thermoelectric parameters of Al-doped ZnO.The electronic band structures showed that the position of the Fermi level of the doped sample was shifted upwards in comparison to the undoped one.After doping Al in ZnO,the energy band gap was decreased,Seebeck coefficient and electrical conductivity were increased.Finally,the calculated results were compared with the experimental results.The good agreement of thermoelectric properties between the calculation and the experimental results were obtained.

Optical properties and dynamic process in metal ions doped on CdSe quantum dots sensitized solar cells

In recent years, the nanostructure for solar cells have attracted considerable attention from scientists as a result of a promising candidate for low cost devices. In this work, quantum dots sensitized solar cells with effective performance based on a co-sensitized Cd S∕Cd Se：Mn2＋（or Cu2＋） nanocrystal, which was made by successive ionic layer absorption and reaction, are discussed. The optical, physical, chemical, and photovoltaic properties of quantum dots sensitized solar cells were sensitized to Mn2＋and Cu2＋dopants. Therefore, the short current（JSC）of the quantum dot sensitized solar cells is boosted dramatically from 12.351 mA∕cm2 for pure Cd Se nanoparticles to 18.990 mA∕cm2 for Mn2＋ions and 19.915 mA∕cm2 for Cu2＋ions. Actually, metal dopant extended the band gap of pure Cd Se nanoparticles, reduced recombination, enhanced the efficiency of devices, and improved the charge transfer and collection. In addition, Mn2＋and Cu2＋dopants rose to the level of the conduction band of pure Cd Se nanoparticles, which leads to the reduction of the charge recombination, enhances the lightharvesting efficiency, and improves the charge diffusion and collection. The results also were confirmed by the obtained experimental data of photoluminescence decay and electrochemical impedance spectroscopy.

First-principles study on electronic structure and conductivity of Sn-doped Ga_(1:375)In_(0:625)O_3

The structural properties, band structures and densities of states of Sn-doped Ga1.375In0.625O3 with a Sn atom substituting for the Ga atom or a Sn atom substituting for the In atom are calculated by using the firstprinciples method. The substitution of the Sn atom for the Ga atom in Ga1.375In0.625O3（Ga1.25In0.625Sn0.125O3/has larger lattice parameters and stronger Sn–O ionic bonds than that of the substitutional doping of the Sn atom for the In atom in Ga1.375In0.625O3（Ga1.375In0.5Sn0.125O3/. Results show that the Sn atom is preferentially substituted for the In atom in Sn-doped Ga1.375In0.625O3. Sn-doped Ga1.375In0.625O3 exhibits n-type metallic conductivity,and the impurity bands are mainly provided by the Sn 5s states. The optical band gap of Ga1.375In0.5Sn0.125O3is larger than that of Ga1.25In0.625Sn0.125O3. Ga1.25In0.625Sn0.125O3 has a smaller electron effective mass and a slightly larger mobility. However, Ga1.375In0.5Sn0.125O3 has a larger relative electron number and a slightly higher conductivity.