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Optical and magnetic characteristics of BaTi1-xCoxO3: A first-principles study BaTi1-xCoxO3的光学和磁特性:第一性原理研究
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-07-01 DOI: 10.15251/cl.2023.207.459
M. Butt, S. Saleem, F. Al-Harbi, S. Atta, M. Ishfaq, F. S. Al Juman, M. Yaseen
The full potential linearized augmented plane wave (FP-LAPW) approach based on the density functional theory (DFT) is employed to know the effect of Co doping on the electronic, optical, and magnetic characteristics of BaTi1-xCoxO3 at x= 8.33%, 16.66%, 25%, and 50%. The computed spin-polarized electronic band structure (BS) and the density of states (DOS) elucidate that the BaTi1-xCoxO3 compound has a ferromagnetic semiconductor behavior at all doping concentrations. The results indicate that the magnetic moment in BaTi1-xCoxO3 is found due to the p-d hybrid orbitals of Co. Moreover, the optical features of the Co-doped BTO compound are evaluated by analyzing the refractive index, reflectivity, absorption coefficient, optical conductivity, and dielectric constant under different concentrations. The outcomes revealed that the BaTi1-xCoxO3 compound is a good candidate for spintronics and optoelectronic applications.
采用基于密度泛函理论(DFT)的全电位线性化增广平面波(FP-LAPW)方法,研究了Co掺杂对BaTi1-xCoxO3在x=8.33%、16.66%、25%和50%时的电子、光学和磁特性的影响。计算的自旋极化电子能带结构(BS)和态密度(DOS)表明,BaTi1-xCoxO3化合物在所有掺杂浓度下都具有铁磁半导体行为。结果表明,BaTi1-xCoxO3中的磁矩是由Co的p-d杂化轨道引起的。此外,通过分析不同浓度下的折射率、反射率、吸收系数、光学电导率和介电常数,评估了Co掺杂BTO化合物的光学特性。结果表明,BaTi1-xCoxO3化合物是自旋电子学和光电子应用的良好候选者。
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引用次数: 0
Investigating the optical and electrical characteristics of As60Cu40-xSex thin films As60Cu40xSex薄膜的光电特性研究
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-07-01 DOI: 10.15251/cl.2023.207.449
J. S. Mohammed, F. K. Nsaif, Y. M. Jawad, K. Jasim, A. H. Al Dulaimi
In this work, As60Cu40-xSex thin films were synthesized, and the pulsed laser deposition method was used to study the effected partial replacement of copper with selenium. The electrical characteristics and optical characteristics, as indicated by the absorbance and transmittance as a function of wavelength were calculated. Additionally, the energy gap was computed. The electrical conductivity of the DC in the various conduction zones was calculated by measuring the current and voltage as a function of temperature. Additionally, the mathematical equations are used to compute the energy constants, electron hopping distance, tail width, pre-exponential factor, and density of the energy states in variation zones (densities of the energetic extended states N(Eext), localize N(Eloc) and at the Fermi states N(Ef)). The acquired data also demonstrated that the selenium concentration obviously had an impact on the electrical conduction mechanics, energy states, and the level of randomization.
本工作合成了As60Cu40xSex薄膜,并采用脉冲激光沉积法研究了硒对铜部分取代的影响。计算了作为波长函数的吸光度和透射率所表示的电特性和光学特性。此外,还计算了能隙。通过测量作为温度函数的电流和电压来计算DC在各个传导区中的电导率。此外,数学方程用于计算能量常数、电子跳跃距离、尾部宽度、指数前因子和变化区中的能态密度(能量扩展态N(Eext)、局域态N(Eloc)和费米态N(Ef)的密度)。所获得的数据还表明,硒浓度对导电机制、能量状态和随机化水平有明显影响。
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引用次数: 0
(Z)-2-(pyrrolidin-2-ylidene) thiourea based nickel (II) complex as a single source precursor for the synthesis of NiS nanoparticles and thin films (Z)-2-(吡咯烷-2-酰基)硫脲基镍(II)配合物作为单源前驱体用于合成NiS纳米颗粒和薄膜
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-07-01 DOI: 10.15251/cl.2023.207.497
A. M. Jawore, T. Xaba, M. Moloto
Nickel sulfides nanocrystals may be regarded as promising of materials in different research areas such as catalysts, solar cells, and electrode-materials. (Z)-2-(pyrrolidin-2-ylidene) thiourea ligand and (Z)-2-(pyrrolidin-2-ylidene) thiourea based nickel (II) complex have been prepared and utilized as single source molecular precursor for the synthesis of nickel sulfide nanoparticles and thin films. The effect of temperature was studies during the synthetic processes. The synthesized nanomaterials were characterized with various instruments. UV-Vis spectroscopy results of the nanoparticles were red shifting when the reaction temperature was increased whereas the blue shift was observed when the temperature was elevated during the preparation of the NiS thin films with the optical band gap energies ranging from 2.79 eV - 3.56 eV. All the XRD patterns for the NiS thin films confirm the predominance of pure hexagonal phase.
硫化镍纳米晶体在催化剂、太阳能电池和电极材料等不同研究领域都有很好的应用前景。(Z) 制备了2-(吡咯烷-2-亚基)硫脲配体和(Z)-2-(吡咯烷2-亚基)脲基镍(II)配合物,并将其作为单源分子前驱体用于合成硫化镍纳米颗粒和薄膜。研究了合成过程中温度的影响。用各种仪器对合成的纳米材料进行了表征。在制备光学带隙能量为2.79eV-3.56eV的NiS薄膜的过程中,当反应温度升高时,纳米颗粒的紫外-可见光谱结果发生红移,而当温度升高时则发生蓝移。
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引用次数: 0
Synthesis and tribological properties of the novel tubular MoS2/GR nanocomposite 新型管状MoS2/GR纳米复合材料的合成及其摩擦学性能
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-07-01 DOI: 10.15251/cl.2023.207.469
E. Lu, M. Q. Wu, L. Dai, X. Xu
This study used a simple one-step hydrothermal method to synthesize the MoS2/GR composites with a new morphology composed of graphene nanotubes and ultra-thin molybdenum disulfide with the help of sodium chloride. The composites were characterized by XRD, XPS, SEM, TEM, and a series of characterization methods. Meanwhile, the tribological properties of the composites were studied. The results show that the addition of 1% MoS2/GR composite nanotubes has excellent tribological properties. In addition, the structure and excellent tribological properties of MoS2-C- nanocomposite lubrication materials will be conducive to designing new nanomaterials with 2D/3D structures, enhancing the anti-friction and anti-wear properties, and expanding their practical applications in industrial and agricultural fields.
本研究采用简单的一步水热法制备了由石墨烯纳米管和超薄二硫化钼组成的新形貌的MoS2/GR复合材料。采用XRD、XPS、SEM、TEM等一系列表征方法对复合材料进行了表征。同时对复合材料的摩擦学性能进行了研究。结果表明,添加1%的MoS2/GR复合纳米管具有优异的摩擦学性能。此外,MoS2-C-纳米复合润滑材料的结构和优异的摩擦学性能将有助于设计具有2D/3D结构的新型纳米材料,提高其抗摩擦和抗磨损性能,并扩大其在工农业领域的实际应用。
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引用次数: 0
Effect of metal cations on the conductivity and interfacial stability of Li7P3S10.7Br0.3 sulfide solid-state electrolytes 金属阳离子对Li7P3S10.7Br0.3硫化固态电解质电导率和界面稳定性的影响
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-05-01 DOI: 10.15251/cl.2023.204.301
J. -. Zhou, S. Cao, X. Li, C. Shen, M. Cong
The development of sulfide solid electrolyte is limited by the interface instability with lithium metal and low ionic conductivity. In this work, the effects of doping SiS2, SnS, ZnS and MnS on the ionic conductivity and interfacial stability of sulfide electrolytes are systematically investigated. The conductivity of Li7P2.9Sn0.1S10.7Br0.3 solid electrolyte was as high as 1.67 mS cm-1 . Furthermore, it is found that the critical current density was proportional to the resistivity of the doping element. The critical current density of the electrolyte was significantly increased by electronically insulating Si doping, reaching 0.858 mA cm-2 .
硫化物固体电解质的发展受到与锂金属界面不稳定和离子电导率低的限制。本工作系统地研究了掺杂SiS2、SnS、ZnS和MnS对硫化物电解质的离子导电性和界面稳定性的影响。Li7P2.9Sn0.1S10.7Br0.3固体电解质的电导率高达1.67mS cm-1。此外,还发现临界电流密度与掺杂元件的电阻率成正比。电子绝缘硅掺杂显著提高了电解质的临界电流密度,达到0.858mAcm-2。
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引用次数: 0
Analytical model for studying the role of ZnS-doped CdS on the performance of CZTSSe solar cells zns掺杂CdS对CZTSSe太阳能电池性能影响的分析模型
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-05-01 DOI: 10.15251/cl.2023.205.333
H. Mohamed, Shazia Ali, M. R. Ahmed, W. S. Mohamed
This study focuses on thin-film structures made of ITO, CdS, ZnS, CZTSSe, and Mo (i.e., ITO/CdS:ZnS/CZTSSe/Mo) for solar cell applications. The effect of ZnS content on the performance of this cell has been theoretically investigated. The optical losses caused by reflection at various interfaces and absorption in ITO and CdS:ZnS layers have been calculated using the current structure's experimental data. The losses due to charge carrier recombination at the front and back surfaces of the CZTSSe absorber have been calculated using the absorber layer and depletion region parameters. It was discovered that increasing the ZnS content causes more photons to enter the absorber layer, causing the short-circuit current density to increase. Under consideration of optical and recombination losses, a maximum efficiency of about 13.75%, a fill factor of 81.6%, and an open-circuit voltage of 808 mV were obtained for ZnS-content = 0.5.
本研究的重点是由ITO、CdS、ZnS、CZTSSe和Mo组成的薄膜结构(即ITO/CdS:ZnS/CZTSSe/Mo)用于太阳能电池的应用。从理论上研究了ZnS含量对电池性能的影响。利用现有结构的实验数据,计算了ITO和CdS:ZnS层在不同界面处的反射和吸收引起的光损耗。利用吸收层和损耗区参数计算了CZTSSe吸收体前后表面载流子复合造成的损耗。研究发现,增加ZnS含量会使更多的光子进入吸收层,导致短路电流密度增加。在考虑光学损耗和复合损耗的情况下,当zns含量= 0.5时,器件的最大效率约为13.75%,填充系数为81.6%,开路电压为808 mV。
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引用次数: 1
Synthesis of Mn2+ modified CdS nanoparticles and its application as catalyst in photodegradation of methyl red dye Mn2+修饰CdS纳米颗粒的合成及其在甲基红染料光降解中的应用
4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-05-01 DOI: 10.15251/cl.2023.204.251
R. Ranjan, C. M. S. Negi, K. P. Tiwary
Photocatalytic degradation of methyl red dye using Mn(5%) doped CdS nanoparticles was studied.Mn doped CdS nanoparticles was synthesized by microwave assisted solvo thermal method where the chemicals used wereCadmium Acetate [(CH3COO)2Cd, H2O], Manganese Chloride [MnCl2.2H2O] and Sodium Sulfide [Na2S.xH2O]. X-Ray diffraction(XRD) analysis was carried out in order to analyze the structural dimensions of the synthesized nanoparticles and the average crystallite size has been calculated at the full width half maximum (FWHM) of the diffraction peaks using Debye-Scherer equation and it was found to be around2.3nm. FTIR spectra analysis was done in order to analyze different functional and vibrational groups present in the as synthesized sample of Mn doped CdSnanoparticles.The morphology of sample wasstudied by scanning electron microscope. The aqueous solution of methyl red[C15H15N3O2] has been prepared and was mixed with the as synthesized Mn doped CdSnanoparticles and was exposed for photocatalytic degradation using 100 W bulb. UV-visible spectra of the light irradiated methyl red solutions were studied at different interval of time and no red shift was observed with increase of exposure time. The intensity of the absorption peak was also found to be reduced with the increasing time interval. The photo degradation of methyl red dye was observed up to 90% at the exposure time of 90 minutes.
研究了Mn(5%)掺杂CdS纳米颗粒光催化降解甲基红染料。以醋酸镉[(CH3COO)2Cd, H2O]、氯化锰[MnCl2.2H2O]和硫化钠[Na2S.xH2O]为原料,采用微波辅助溶剂热法制备了Mn掺杂CdS纳米颗粒。通过x射线衍射(XRD)分析合成的纳米颗粒的结构尺寸,并利用Debye-Scherer方程计算了在衍射峰全宽半最大值处的平均晶粒尺寸,发现其约为2.3nm。通过FTIR光谱分析,分析了Mn掺杂cd纳米粒子合成样品中存在的不同官能团和振动基团。用扫描电镜观察样品的形貌。制备了甲基红[C15H15N3O2]水溶液,与合成的Mn掺杂cd纳米粒子混合,在100w灯泡下进行光催化降解。对甲基红溶液在不同时间间隔下的紫外可见光谱进行了研究,发现随着曝光时间的增加,没有观察到红移现象。吸收峰的强度也随时间间隔的增加而降低。在曝光时间为90分钟的条件下,甲基红染料的光降解率高达90%。
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引用次数: 0
Influence of annealing on the properties of chemically prepared SnS thin films 退火对化学制备的SnS薄膜性能的影响
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-05-01 DOI: 10.15251/cl.2023.205.315
S. John, M. Francis, A. P. Reena Mary, V. Geetha
Thin films of SnS were deposited chemically, and they are annealed at four different temperatures: 100 °C, 150 °C, 200 °C, and 250 °C. X-ray diffraction, Raman analysis, UV-visible spectroscopy, field emission scanning electron microscopy, and energy dispersive spectroscopy were used to investigate the impact of annealing temperature on the structural, optical, morphological, and chemical properties of thin films. As the annealing temperature rose, it was seen from the XRD patterns that the crystallinity of SnS films improved. At 250 °C, the film was almost evaporated, and the XRD pattern showed no peaks at all. The lattice strain and crystallite size were computed from the WilliamsonHall plots. The crystallite size increased and the lattice strain decreased with the increase in the annealing temperature. According to optical investigations, the samples' optical bandgap shrank as the annealing temperature rose. Morphological studies showed the formation of well-adhered films, and as the annealing temperature increased, the film became denser and more continuous with larger grains. The atomic weight percentage of sulphur decreased as the annealing temperature increased, according to the EDS analysis. Photovoltaic structures with the configuration ITO/SnS/CdS/Ag were fabricated. From the I-V characteristics, it was observed that the cell structure formed with SnS annealed at 200 °C showed better cell performance.
SnS薄膜是化学沉积的,并在四个不同的温度下退火:100°C、150°C、200°C和250°C。利用X射线衍射、拉曼光谱、紫外可见光谱、场发射扫描电子显微镜和能量色散光谱研究了退火温度对薄膜结构、光学、形态和化学性能的影响。从XRD图谱可以看出,随着退火温度的升高,SnS薄膜的结晶度有所提高。在250°C下,薄膜几乎蒸发,XRD图谱显示完全没有峰。晶格应变和晶粒尺寸由WilliamsonHall图计算。随着退火温度的升高,晶粒尺寸增大,晶格应变减小。根据光学研究,样品的光学带隙随着退火温度的升高而缩小。形态研究表明,形成了粘附良好的薄膜,随着退火温度的升高,薄膜变得更致密、更连续,晶粒更大。根据EDS分析,硫的原子量百分比随着退火温度的升高而降低。制备了ITO/SnS/CdS/Ag结构的光伏结构。从I-V特性可以观察到,在200°C下退火的SnS形成的电池结构显示出更好的电池性能。
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引用次数: 0
Gamma irradiation effects on Ag based ternary and quaternary chalcogenide films γ辐照对Ag基三元和四元硫族化合物薄膜的影响
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-05-01 DOI: 10.15251/cl.2023.205.325
N. Yaduvanshi, R. Pandey, V. Khemchandani
In this work the effect of gamma irradiation (50 kGy and 100 kGy) on properties of InxSb20-x Ag10Se70 (x= 0,10,20) films has been discussed. X ray diffraction, Transmission Electron Microscopy, Optical properties and Electrical properties have been successfully studied. X Ray diffraction and TEM images reveal the amorphous nature of thin films. A change in the optical energy gap is observed after irradiation.The optical band gap increases accompanied with increase in tailing parameter.The value of N decreases with irradiation dose.It is found that crytallinity is higher for ternary system as compare to quarternary system. From electrical measurements it has been that conduction is in the localised state and the DC activation energy decrease upon gamma irradiations.
本文讨论了γ辐照(50 kGy和100 kGy)对InxSb20-x Ag10Se70 (x= 0,10,20)薄膜性能的影响。对其进行了X射线衍射、透射电镜、光学性质和电学性质的研究。X射线衍射和透射电镜图像揭示了薄膜的无定形性质。辐照后观察到光能隙的变化。光学带隙随着尾流参数的增大而增大。N值随辐照剂量的增大而减小。发现三元体系的结晶度比四元体系高。从电学测量来看,传导处于局域状态,直流活化能在伽玛辐照后下降。
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引用次数: 0
Study and modeling of a CdS /PbS betavoltaic cell by Monte Carlo simulation CdS /PbS倍他伏打电池的蒙特卡罗模拟研究与建模
IF 1 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-04-01 DOI: 10.15251/cl.2023.203.227
H. Moughli, B. Azeddine, Z. Tiouti, M. Rajczyk
In this paper, we present simulations of the concentration of electron-hole pairs generated from each point in solid targets under Ni-63 source bombardment of a CdS/PbS-based betavoltaic cell. This model is an accurate representation of the electronic interaction has been reported. We can obtain the distribution of the electron-hole pairs generated in the CdS/PbS junction as a function of the depth by Monte Carlo simulation, this distribution allowed us to find the concentrations of excess minority carriers as a function of the thickness, which can be function and injection into the continuity equations to determine the diffusion current and then the selected petavoltage properties. The model was tested for the Ni-63 CdS/PbS structure, with energy of 17 keV.
在本文中,我们模拟了CdS/PbS基β伏打电池在Ni-63源轰击下固体靶中每个点产生的电子-空穴对的浓度。该模型是电子交互的精确表示,已有报道。我们可以通过蒙特卡罗模拟获得CdS/PbS结中产生的电子-空穴对的分布作为深度的函数,这种分布使我们能够找到过量少数载流子的浓度作为厚度的函数,其可以是函数并注入到连续性方程中,以确定扩散电流,然后确定所选择的petavoltage特性。该模型测试了能量为17keV的Ni-63CdS/PbS结构。
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引用次数: 0
期刊
Chalcogenide Letters
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