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Temperature-mediated phase evolution of perovskite-type CuZrO3 nanoparticles 钙钛矿型CuZrO3纳米颗粒的温度介导相变
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-04-20 DOI: 10.1080/01411594.2023.2200946
S. J. J. Kay, N. Chidhambaram
ABSTRACT Herein, we report the phase evolution of perovskite-type copper zirconate nanoparticles synthesized via the coprecipitation method. The XRD investigations confirm the dominant orthorhombic CuZrO3 phase formation at 700 °C along with frail tetragonal ZrO2 and monoclinic CuO phases. XRD analysis confirms the presence of orthorhombic perovskite type CuZrO3 in the sample annealed at 700 °C with cell parameters: a = 6.4552 Å, b = 7.4008 Å, and c = 8.4013 Å whose crystallite sizes is 54 nm. Higher calcination temperatures (above 700 °C) induce the crystallinity deterioration in the CuZrO3 phase. The XPS studies substantiate the chemical state of constituent elements present in the sample annealed at 700 °C. The chemical bonding and optical features of the samples were probed using FTIR and UV-Vis-NIR spectroscopy, respectively. The optical bandgap energies for the synthesized samples that were annealed at various temperatures ranged from 3.36–3.08 eV.
摘要本文报道了通过共沉淀法合成的钙钛矿型锆酸铜纳米颗粒的相演变。XRD研究证实,在700°C下,主要的正交CuZrO3相以及脆弱的四方ZrO2和单斜CuO相形成。XRD分析证实,在700°C退火的样品中存在正交钙钛矿型CuZrO3,电池参数为:a = 6.4552Å, b = 7.4008Å, 和c = 8.4013Å 其晶粒尺寸为54nm。较高的煅烧温度(高于700°C)会导致CuZrO3相中的结晶度下降。XPS研究证实了在700°C退火的样品中存在的组成元素的化学状态。分别使用FTIR和UV-Vis-NIR光谱对样品的化学键合和光学特性进行了探测。在不同温度下退火的合成样品的光学带隙能量范围为3.36–3.08eV。
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引用次数: 2
Comparative studies of the structural and optical properties of BiI3 and PbI2 iodide-based semiconductors BiI3和PbI2碘化基半导体结构和光学性能的比较研究
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-04-20 DOI: 10.1080/01411594.2023.2202322
O. El Harafi, H. Lassri, N. Mliki, R. Moubah
ABSTRACT The structural and optical properties of BiI3 and PbI2 powders were compared. The x-ray diffraction results confirm that PbI2 crystallizes in a hexagonal structure, while BiI3 in a rhombohedral structure. The optical band gap Eg was found to be direct at (2.31 eV) for PbI2 and indirect (1.7 eV) for BiI3. Different fundamental optical properties such as refractive index, real and imaginary parts of optical conductivities, dielectric function, and linear susceptibility were determined. The non-linear optical properties were also discussed by deriving the linear and non-linear susceptibilities using Wemple–DiDomenico single-oscillator model. The third-order susceptibility at low absorption region was found to be equal 2.684×10−15 [esu] and 3.685×10−15 [esu], as well as the non-linear refractive index n2, 7.5×10−14 [esu] and 1.07×10−13 [esu] for BiI3 and PbI2 respectively, which evidences their interest in optoelectronic devices.
比较了BiI3和PbI2粉末的结构和光学性能。x射线衍射结果证实,PbI2结晶为六边形结构,而BiI3结晶为菱形结构。发现光学带隙Eg直接位于(2.31 eV)和间接(1.7 eV)。测定了不同的基本光学性质,如折射率、电导率的实部和虚部、介电函数和线性磁化率。通过使用Wemple–DiDomenico单振子模型推导线性和非线性磁化率,还讨论了非线性光学特性。BiI3和PbI2在低吸收区的三阶磁化率分别为2.684×10−15[esu]和3.685×10−15[esu].非线性折射率分别为n2、7.5×10−14[esu和1.07×10−13[su],这证明了它们在光电器件中的兴趣。
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引用次数: 1
Structural, elemental, and electrical conduction properties of corundum-type Mg2Co2Nb2O9 刚玉型Mg2Co2Nb2O9的结构、元素和导电性能
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-04-13 DOI: 10.1080/01411594.2023.2198128
P. Mohanty
ABSTRACT is a new member of the corundum-type family. Its crystal structure is trigonal with space group . and ions share the A-site with fifty-fifty occupancy. In , exhibits a 2 + oxidation state, whereas shows a reduction in the charge state from 5 + to 4 + due to the presence of vacancy-trapped electrons in dimmer. The conductivity spectra analysis in view of various transport models states that overlapping large polaron tunneling is the predominant transport process (polaron radius 10.65 Å) in the low-temperature range (303-473 K), while for the high-temperature range (573-673 K), the conduction is intrinsic, and the carriers are primarily small polarons. The proximity between optical bandgap (∼1.60 eV) and conduction activation energy (1.64 eV) is due to the formation of intermediate energy bands near the Fermi level and their participation in high-temperature intrinsic conduction.
摘要是刚玉型家族的新成员。它的晶体结构是具有空间群的三角形。并且离子以50/50的占有率共享A位点。在中,展示了一个2 + 氧化态,而电荷态从5减少 + 至4 + 由于在调光器中存在空位捕获的电子。根据各种输运模型进行的电导率谱分析表明,在低温范围(303-473)内,重叠的大极化子隧穿是主要的输运过程(极化子半径10.65Å) K) ,而对于高温范围(573-673 K) ,传导是本征的,载流子主要是小极化子。光学带隙之间的接近度(~1.60 eV)和传导活化能(1.64 eV)是由于费米能级附近中间能带的形成及其参与高温本征传导。
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引用次数: 0
Insight into the structural, electronic, optical, and elastic properties of niobium carbide 深入了解碳化铌的结构、电子、光学和弹性特性
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-04-08 DOI: 10.1080/01411594.2023.2191847
M. Abu-Jafar, Raed T. Jaradat, Mahmoud Farout, Areej Shawahneh, Ahmad A. Mousa, Khalid Ilaiwi, R. Khenata, Said M. Azar
ABSTRACT The structural parameters, electronic, optical, and elastic properties of Niobium Carbide (NbC) compound within four different structures: rock-salt (RS), wurtzite (WZ), cesium chloride (CsCl), and Nickel Arsenide (NiAs) are examined using the Full-Potential Linearized-Augmented Plane Wave (FP-LAPW). The exchange–correlation potential (VXC) has been treated by Perdew, Burke, and Ernzerhof's generalized gradient approximation (PBE-GGA) when structural properties, transition pressure, and elastic properties are estimated. For electronic properties, in addition to (PBE-GGA), the modified Becke–Johnson (mBJ-GGA) was used for increased accuracy. Present results show that the RS of NbC is the most stable among the four examined structures with the lowest equilibrium energy. The calculated lattice constants are in good agreement with the former calculations. The elasticity and the formation energy calculations show that NbC is stable within the four studied structures. The electronic band structure calculations of NbC show that it has a metallic nature in the four considered structures.
摘要利用全电位线性化增广平面波(FP-LAPW)研究了四种不同结构(岩盐(RS)、纤锌矿(WZ)、氯化铯(CsCl)和砷化镍(NiAs))下碳化铌(NbC)化合物的结构参数、电子、光学和弹性性质。在估计结构性质、过渡压力和弹性性质时,Perdew、Burke和Ernzerhof的广义梯度近似(PBE-GGA)处理了交换相关势(VXC)。对于电子性质,除了使用(PBE-GGA)外,还使用改良的Becke-Johnson (mBJ-GGA)来提高精度。目前的研究结果表明,在四种结构中,NbC的RS最稳定,平衡能最低。计算得到的晶格常数与之前的计算结果吻合较好。弹性和地层能量计算表明,在四种结构中,NbC是稳定的。NbC的电子能带结构计算表明,它在这四种结构中都具有金属性质。
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引用次数: 0
Deposition of stoichiometry – tailored amorphous Cu-S thin films by MOCVD technique 化学计量定制非晶Cu-S薄膜的MOCVD沉积
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-03-18 DOI: 10.1080/01411594.2023.2189113
B. Olofinjana, T. G. Fabunmi, F. O. Efe, O. Fasakin, A. C. Adebisi, M. Eleruja, O. O. Akinwunmi, E. Ajayi
ABSTRACT Deposition technique and associated deposition parameters play significant roles in determining the stoichiometry of thin films, and consequently, their properties. Herein, Cu-S thin films were deposited on a sodalime glass substrate via metal organic chemical vapour deposition (MOCVD) at temperatures between 350 and 450°C using a single solid source precursor. The deposited Cu-S films were characterized using Rutherford backscattering spectroscopy (RBS), X-ray diffraction (XRD), scanning electron microscopy (SEM), UV–visible spectrophotometry, and four-point probe technique. RBS characterization revealed that the films are non-stoichiometry while thickness increased from 480 to 655 nm as deposition temperature increased. SEM revealed micrographs that are temperature-dependent. A direct band gap value between 2.75 and 3.80 eV was obtained as the deposition temperature increased. Electrical characterization showed ohmic characteristics in which, resistivity decreased from 18.50 × 10−3 Ωcm to 8.20 × 10−3 Ωcm as deposition temperature increased.
沉积技术和相关的沉积参数在决定薄膜的化学计量以及薄膜性能方面起着重要作用。在此,使用单一固体源前体,通过金属有机化学气相沉积(MOCVD)在350至450°C的温度下在钠铝玻璃基板上沉积Cu-S薄膜。使用卢瑟福背散射光谱(RBS)、X射线衍射(XRD)、扫描电子显微镜(SEM)、紫外-可见分光光度法和四点探针技术对沉积的Cu-S薄膜进行了表征。RBS表征表明,当厚度从480增加到655时,薄膜是非化学计量的 nm。扫描电镜显示显微照片与温度有关。2.75和3.80之间的直接带隙值 随着沉积温度的升高而获得eV。电气特性显示出欧姆特性,其中电阻率从18.50下降 × 10−3Ωcm至8.20 × 10−3 Ωcm。
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引用次数: 0
Phase transition in nickel sulphide nanoparticles 硫化镍纳米颗粒的相变
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-03-15 DOI: 10.1080/01411594.2023.2184361
Moly M. Rose, R. S. Christy, T. A. Benitta, J. T. Thanka Kumaran
ABSTRACT The NiS nanoparticles were synthesised by the microwave-assisted chemical precipitation method. The XRD pattern shows that the prepared NiS nanoparticles have an orthorhombic structure. The SEM image of NiS nanoparticles confirms the nanostructure. The energy-dispersive X-ray analysis confirms the existence of Nickel and Sulphur in a proper ratio. The D.C. electrical resistances were measured in the temperature range 300 K–500 K. Oscillations were found in the temperature resistance curve of Nickel Sulphide nanoparticles on repeated heating and cooling due to phase transition. The XRD pattern of the powdered form of the NiS pellet used for the resistance measurement also confirms this phase transition. The two forms of UV and PL spectra of NiS nanoparticles were studied.
采用微波辅助化学沉淀法合成纳米NiS。XRD谱图表明制备的NiS纳米粒子具有正交结构。NiS纳米颗粒的SEM图像证实了其纳米结构。能量色散x射线分析证实了镍和硫以适当的比例存在。在300 ~ 500 K的温度范围内测量了直流电阻。在反复加热和冷却的过程中,硫化镍纳米颗粒的耐温曲线由于相变而出现振荡。用于电阻测量的NiS颗粒的粉末形式的XRD图也证实了这种相变。研究了NiS纳米粒子的紫外光谱和PL光谱。
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引用次数: 0
Concentration-dependent enhancement of nonlinear optical properties in Ge-Te-Bi nano colloidal solutions Ge-Te-Bi纳米胶体溶液非线性光学性质的浓度依赖性增强
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-03-14 DOI: 10.1080/01411594.2023.2186231
Reena Gadhwal, Hukum Singh, A. Devi
ABSTRACT We have investigated the preparation and nonlinear optical characterization of Ge20Te75Bi5 (GTB) nano colloidal solutions using the z-scan technique for three different concentrations. The transmission spectra of GTB nano colloid films have been investigated. FTIR spectra have been measured to confirm the presence of amines in nano colloidal solutions. Z-scan traces at 78 × 1012 W/cm2 laser intensity were used to study the nonlinearity of the samples. The nonlinear absorption coefficient increases with an increase in the concentration of nano colloids. The reported high nonlinear response is useful for optical limiting applications. The optical limiting behavior is also studied against different concentrations.
摘要研究了三种不同浓度的Ge20Te75Bi5 (GTB)纳米胶体溶液的制备及其非线性光学表征。研究了GTB纳米胶体膜的透射光谱。用红外光谱测定了纳米胶体溶液中胺的存在。采用78 × 1012 W/cm2激光强度下的z扫描迹线研究了样品的非线性特性。非线性吸收系数随纳米胶体浓度的增加而增大。所报道的高非线性响应对光学限制应用是有用的。研究了不同浓度下的光限行为。
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引用次数: 0
Predicted bismuth–tellurium under high pressures 预测高压下的铋碲
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-03-14 DOI: 10.1080/01411594.2023.2185521
Jun-hui Peng, E. Tikhonov
ABSTRACT The high-pressure structures of the Bi–Te system were theoretically predicted by this work, which also clarified some ambiguous structures. Using variable-composition evolutionary algorithms, the crystal structures of the Bi–Te system at high pressures were searched, and one new stable structure BiTe-P-1 was proposed. BiTe-P-1 was discovered to be the experiment's undetected structure by comparing with the experimental XRD. Thereafter, the pressure-composition diagram of the Bi–Te system was calculated using the first-principles method. In contrast to previous reports, Bi2Te3 only had two high-pressure structures, R-3m and C2/m, and it would decompose into BiTe and Te at 13.4 GPa. The calculation of quasi-harmonic approximation shown that the BCC alloy phase of Bi2Te3 only could exist stably under high temperature and high pressure. For BiTe, The phase transition route was P-3m1 → P-1 → Pm-3m, and the transition pressure was 7.5 and 11.2 GPa, respectively.
本文对Bi-Te体系的高压结构进行了理论预测,澄清了一些不明确的结构。利用变成分演化算法对Bi-Te体系在高压下的晶体结构进行了研究,提出了一种新的稳定结构BiTe-P-1。通过与实验XRD对比,发现BiTe-P-1为实验未检测到的结构。然后,用第一性原理法计算了Bi-Te体系的压力-组成图。与以往报道不同,Bi2Te3只有R-3m和C2/m两个高压结构,在13.4 GPa时分解为BiTe和Te。准谐波近似计算表明,BCC合金相只有在高温高压下才能稳定存在。BiTe的相变路径为P-3m1→P-1→Pm-3m,相变压力分别为7.5和11.2 GPa。
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引用次数: 0
Homodinuclear tetradentate Schiff base complexes of nickel(II), cadmium(II) and mercury(II): synthesis, photophysical and mesophase investigation 镍(II)、镉(II)和汞(II)的同双核四齿希夫碱配合物:合成、光物理和中间相研究
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-03-10 DOI: 10.1080/01411594.2023.2182210
Manashi Paul, C. Datta
ABSTRACT Dinuclear Ni(II), Cd(II) and Hg(II) complexes have been prepared from photoluminescent salicylaldimine tetra-coordinated [N4O4] donor compartmental Schiff base ligand. The photophysical and mesogenic properties of the compounds are investigated. The compounds are characterized by elemental analyses, mass, 1HNMR, FT-IR and UV–visible spectroscopy. The complexes adopted distorted square planar geometry. The ligand and Ni complex exhibit monotropic thermal transition in DSC thermogram whereas Cd or Hg complexes are non-mesogenic. All the complexes displayed blue emission at ∼450 nm.
摘要以水杨醛二胺四配位[N4O4]施主区室希夫碱配体为原料制备了Ni(II)、Cd(II)和Hg(II)双核配合物。研究了化合物的光物理性质和介生性质。通过元素分析、质量、1HNMR、FT-IR和紫外可见光谱对化合物进行了表征。该复合体采用了扭曲的方形平面几何。配体和Ni配合物在DSC热图上表现为单向热转变,而Cd或Hg配合物则是非介生的。所有配合物在~ 450 nm处显示蓝色发射。
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引用次数: 0
Effect of temperature and improving the optoelectrical attributes of copper gallium sulfide (CuGaS2) thin films 温度对硫化铜镓(CuGaS2)薄膜光电性能的影响
IF 1.6 4区 材料科学 Q3 CRYSTALLOGRAPHY Pub Date : 2023-03-08 DOI: 10.1080/01411594.2023.2184360
K. Vijayan, S. P. Vijayachamundeeswari
ABSTRACT This work is focused on the optimization and characterization of copper gallium sulfide (CuGaS2) thin film prepared via the spray pyrolysis route. Chalcogenides are compounds having a chalcogen anion and an electropositive element, and these thin films have more absorption coefficients. The structural, optical, electrical, and morphological properties of CuGaS2 thin films are studied using X-ray diffraction (XRD), Scanning electron microscopy (SEM), UV-Vis-NIR Spectroscopy, and Hall effect techniques. The above characteristics are studied for both as prepared and annealed Copper Gallium Sulfide (CGS) thin films. These films have a chalcopyrite tetragonal crystal structure. It is a promising material for solar cell applications due to its suitable bandgap and good electrical stability. The results of this study provide a framework for fabricating an optimized CGS absorber layer in photovoltaic solar cells. GRAPHICAL ABSTRACT Schematic diagram of preparation of CGS thin films by Spray Pyrolysis Technique.
摘要本工作的重点是通过喷雾热解法制备硫化铜镓(CuGaS2)薄膜的优化和表征。硫族化合物是具有硫族阴离子和正电元素的化合物,并且这些薄膜具有更多的吸收系数。利用X射线衍射(XRD)、扫描电子显微镜(SEM)、紫外-可见-近红外光谱和霍尔效应技术研究了CuGaS2薄膜的结构、光学、电学和形态特性。对于所制备的和退火的铜镓硫化物(CGS)薄膜都研究了上述特性。这些薄膜具有黄铜矿四方晶体结构。由于其合适的带隙和良好的电稳定性,它是一种很有前途的太阳能电池材料。本研究的结果为在光伏太阳能电池中制备优化的CGS吸收层提供了框架。用喷雾热解技术制备CGS薄膜的示意图。
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引用次数: 2
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Phase Transitions
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