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Tuned physical characteristics of PbSe binary compound: a DFT study PbSe二元化合物调谐物理特性的DFT研究
IF 1 4区 材料科学 Pub Date : 2022-09-25 DOI: 10.15251/jor.2022.185.649
L. Shoukat, M. Butt, S. Saleem, Z. M. Elqahtani, S. Aldaghfag, M. Ishfaq, M. Yaseen, E. Yousef, H. H. Hegazy
Physical features of transition metal (TM) doped lead selenide, Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe (x=0% and 25%) have been investigated by ab-inito method. The exchange correlation energy is computed by generalized gradient approximation (GGA). A direct band gap (Eg) of 0.35 eV has been observed for PbSe. The analysis of spin-resolved electronic band structure (BS) and density of states (DOS) reveal the half-metallic ferromagnetic (HMF) character of doped compounds. In addition, the calculated magnetic moments (μB) of Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe compounds are found to arise due to doped transition metals and confirmed by 3D spin-polaized iso-surface density plots. The optical features including optical conductivity (), absorption coefficient, extinction coefficient k, refractivity R, dielectric function and refractive index n() have been calculated to envisage the optical response of given materials. Further, the BoltzTrap code has been implemented to probe the thermoelectric characteristics in term of power factor (PF), Seebeck coefficient (S), thermal and electrical conductivity. The outcomes of calculations divulge that Pb1-xXxSe (X=Cr, Co, Ni) would be suitable candidates for both optoelectronics and thermoelectric applications.
用ab inito方法研究了过渡金属(TM)掺杂的硒化铅、Pb1-xCrxSe、Pb1-xCoxSe和Pb1-xNixSe(x=0%和25%)的物理特性。交换相关能的计算采用广义梯度近似(GGA)。对于PbSe,已经观察到0.35eV的直接带隙(Eg)。对自旋分辨电子能带结构(BS)和态密度(DOS)的分析揭示了掺杂化合物的半金属铁磁(HMF)特性。此外,计算出的Pb1-xCrxSe、Pb1-xCoxSe和Pb1-xNixSe化合物的磁矩(μB)是由掺杂的过渡金属引起的,并通过3D自旋极化等表面密度图得到了证实。光学特性,包括光学传导性(), 吸收系数, 消光系数k, 折射率R, 介电函数与折射率n() 已经进行了计算,以设想给定材料的光学响应。此外,已经实现了BoltzTrap代码来探测功率因数(PF)、塞贝克系数(S)、热导率和电导率方面的热电特性。计算结果表明,Pb1-xXxSe(X=Cr,Co,Ni)是光电子和热电应用的合适候选者。
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引用次数: 0
Electrochemical preparation method of titanium dioxide on FTO 二氧化钛在FTO上的电化学制备方法
IF 1 4区 材料科学 Pub Date : 2022-09-25 DOI: 10.15251/jor.2022.185.661
F. Rahal, A. Kamarchou, A. Berchi, D. Abdi, I. Kemerchou
Cathodic electrodeposition of aqueous peroxo-titanium complex solution on fluorine doped tin dioxide (FTO) covered glass produced nanocrystalline amorphous and crystalline titanium dioxide. X-rays were used to examine the surface structures, which shows that heat treatment made a gradual crystallization of the deposits to the anatase form meanwhile the non-heated deposits present amorphous phase. Atomic force microscopy (AFM) and scanning electron microscopy (SEM) and atomic force microscopy (AFM) permit to investigate the morphological aspect of the deposits, which display a good adherence and a nanoparticulate grain size. The UV-Visible spectroscopic investigation technique reveals the better transparency aspect of the annealed films than the non-heated deposits. Ac impedance spectroscopy confirms the electrical conductivity of both deposits with more important activity for the non-heated deposits.
在氟掺杂二氧化锡(FTO)覆盖玻璃上阴极电沉积过氧-钛水溶液,可制得纳米晶、非晶和结晶二氧化钛。x射线分析表明,热处理使镀层逐渐结晶为锐钛矿,而未加热的镀层则呈现非晶相。原子力显微镜(AFM)、扫描电子显微镜(SEM)和原子力显微镜(AFM)允许研究沉积物的形态方面,它们显示出良好的粘附性和纳米颗粒尺寸。紫外可见光谱研究技术揭示了退火膜比未加热层具有更好的透明性。交流阻抗谱证实了两种沉积层的电导率,而非加热沉积层的电导率更重要。
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引用次数: 0
High saturation magnetization in Ni0.2Mn0.8Fe2O4 nanoparticles Ni0.2Mn0.8Fe2O4纳米颗粒的高饱和磁化性能
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.184.591
D. B. basha, E. Veena, M. Sekhar, A. Mallikarjuna, B. V. S. Reddy
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引用次数: 0
The effect of magnesium doping concentration on the structural and optical properties of zinc oxide nanoparticles 镁掺杂浓度对氧化锌纳米粒子结构和光学性能的影响
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.184.565
M. Nazar, U. Mishal, M. Khalid, P. Fazil, M. Rahim
In this study, the optical and structural properties of Magnesium doped Zinc Oxide (Zn1-xMgxO) nanoparticles (x = 1%, 3%, and 5%) were examined. The synthesis was carried out at 300 oC by using a simple co-precipitation method. The structural samples were used to characterize the synthesized nanoparticles by using Scanning Electron Microscopy (SEM) and X-Ray Diffraction (XRD). Energy Dispersive X-Ray spectroscopy (EDX) was used to determine the chemical composition of the samples. Furthermore, UV-Vis spectroscopy was conducted to study our samples’ optical characteristics. As per XRD analysis, both pure and Mg doped ZnO samples possess wurtzite structure. The particle size was revealed to decrease significantly with Mg concentration, from 36 nm for pure sample to 23.87 nm with 5% Mg. In comparison to ZnO, the XRD pattern of Mg-doped ZnO shows a peak shift towards lower 2θ values. As a result of deformation of crystal structure caused by integrated Mg+2 ions onto Zn+2 sites. SEM images of synthesized samples reveal that the nanoparticles possess sheet, spherical and rod like morphologies for different values of x. The EDX analysis verifies the purity of samples within the detection limits. According to optical absorption spectra obtained from UV-Visible spectroscopy in the 200nm to 1000nm range affirmed that as Mg concentration increased, the band gap increased from 3.37 eV for pure sample to 3.74 eV with 5% Mg. The UV-Visible spectra of pure ZnO and Mg-doped ZnO samples also exhibit distinct peaks in the UV region at 335 nm, 311 nm, 310.6 nm, and 310 nm. Across the spectra of pure and Mg-doped ZnO samples, the UV peak is attributed to free exciton transitions, whereas, in the spectra of Mg-doped ZnO UV absorbance peak in the visible region is attributed to the radiative transitions of electrons captured at oxygen vacant sites with holes trapped at singly ionized oxygen vacancies.
在这项研究中,研究了镁掺杂氧化锌(Zn1-xMgxO)纳米粒子(x = 1%, 3%和5%)的光学和结构性质。采用简单的共沉淀法在300℃下合成。采用扫描电子显微镜(SEM)和x射线衍射仪(XRD)对结构样品进行了表征。利用能量色散x射线光谱(EDX)测定样品的化学成分。利用紫外可见光谱对样品的光学特性进行了研究。XRD分析表明,纯氧化锌和掺镁氧化锌均具有纤锌矿结构。随着Mg浓度的增加,颗粒大小明显减小,从纯样品的36 nm减小到5% Mg时的23.87 nm。与ZnO相比,mg掺杂ZnO的XRD谱图显示出向2θ值较低的峰移。由于将Mg+2离子集成到Zn+2位点上引起晶体结构变形。合成样品的SEM图像显示,在不同的x值下,纳米颗粒具有片状、球形和棒状的形貌。EDX分析验证了样品的纯度在检测限内。通过紫外可见光谱在200nm ~ 1000nm范围内的吸收光谱证实,随着Mg浓度的增加,带隙从纯样品的3.37 eV增加到5% Mg时的3.74 eV。纯ZnO和mg掺杂ZnO样品的紫外可见光谱在335 nm、311 nm、310.6 nm和310 nm处也有明显的峰。在纯氧化锌和mg掺杂氧化锌样品的光谱中,紫外峰归因于自由激子跃迁,而在mg掺杂氧化锌样品的光谱中,可见光区的紫外吸收峰归因于在氧空位上捕获的电子的辐射跃迁,而空穴被捕获在单电离的氧空位上。
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引用次数: 0
Synthesis and characterization of cordierite and cordierite-zirconia by conventional approach 堇青石及堇青石-氧化锆的常规合成与表征
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.184.609
M. S. Kumar, G. Sakthivel, R. Thiyagarajan, M. Vanmathi, R. V. Mangalaraja, M. Ismail, A. Elayaperumal
A wide recognition for cordierite ceramic due to its superior mechanical and electrical properties made cordierite a candidate for study. A simple approach of synthesis of cordierite and cordierite zirconia (5-15 wt %) was tried at the stoichiometric composition with standard raw material of high purity. The binder, lubricant and flux such as polyvinyl alcohol, ethylene glycol and sodium hydroxide respectively were added with 1 wt%. The powders were mixed, wet milled, dried at 100°C for 12 h, compacted and sintered at different temperatures between 600-1400°C for 3 h. The studies on XRD, FTIR and TG/DTA were carried out and the results from the studies confirmed the presence of cordierite phase alone for pure cordierite and cordierite along with zircon for cordieritezirconia compositions.
堇青石陶瓷由于其优异的力学和电学性能而得到广泛的认可,成为研究的候选材料。以高纯度标准原料为原料,在化学计量组成下,尝试了一种合成堇青石和堇青石氧化锆(5-15 wt %)的简便方法。粘结剂、润滑剂和助熔剂如聚乙烯醇、乙二醇和氢氧化钠分别以1wt %的比例加入。将粉体混合、湿磨、100℃干燥12 h,在600 ~ 1400℃不同温度下压实烧结3 h。通过XRD、FTIR、TG/DTA等研究证实,纯堇青石中仅存在堇青石相,堇青石成分中存在锆石。
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引用次数: 0
Confinement factor and carrier recombination of InGaAsP/InP quantum well lasers InGaAsP/InP量子阱激光器的约束因子与载流子复合
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.184.617
E. M. Salman, M. Jobayr, H. K. Hassun
Low-dimensional materials have attracted significant attention in developing and enhancing the performance of quantum well lasers due to their extraordinary unique properties. The optical confinement factor is one of the most effective parameters for evaluating the optimal performance of a semiconductor laser diode when used to measure the optical gain and current threshold. The optical confinement factor and the radiative recombination of single quantum wells (SQW) and multi-quantum wells (MQW) for InGaAsP/InP have been theoretically studied using both radiative and Auger coefficients. Quantum well width, barrier width, and number of quantum wells were all looked at to see how these things changed the optical confinement factor and radiative and non-radiative recombination coefficients for multi-quantum well structures. It was found that the optical confinement factor increases with an increase in the number of wells. The largest value of the optical confinement factor was determined when the number of wells was five at any width. The optical confinement coefficient was 0.23, 0.216, and 0.203 for the number of wells (3, 4, and 5) and well width (27, 19.5, and 15) nm, respectively. In addition, the radiative recombination coefficient increases with the width of the quantum well after 5 nm, and it is much bigger than that of its bulk counterparts.
低维材料由于其独特的性能,在量子阱激光器的发展和性能提升方面受到了广泛的关注。在测量半导体激光二极管的光增益和电流阈值时,光约束因子是评价半导体激光二极管最佳性能的最有效参数之一。利用辐射和奥歇系数对InGaAsP/InP的光约束因子和单量子阱和多量子阱的辐射复合进行了理论研究。我们观察了量子阱宽度、势垒宽度和量子阱数量,以观察这些因素如何改变多量子阱结构的光约束因子、辐射和非辐射复合系数。结果表明,光约束因子随阱数的增加而增加。当任意宽度的井数为5个时,光约束因子的最大值被确定。孔数(3、4、5)和孔宽(27、19.5、15)nm的光约束系数分别为0.23、0.216和0.203。此外,在5 nm之后,辐射复合系数随量子阱宽度的增加而增加,且远大于块状量子阱。
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引用次数: 0
The effects of CuO doping on structural, electrical and optical properties of CdO thin films deposited by pulsed laser deposition technique CuO掺杂对脉冲激光沉积CdO薄膜结构、电学和光学性能的影响
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.184.579
S. M. A. Al-dujayli, N. Ali
Thin films of (CdO)x (CuO)1-x (where x = 0.0, 0.2, 0.3, 0.4 and 0.5) were prepared by the pulsed laser deposition. The CuO addition caused an increase in diffraction peaks intensity at (111) and a decrease in diffraction peaks intensity at (200). As CuO content increases, the band gap increases to a maximum of 3.51 eV, maximum resistivity of 8.251x 104 Ω.cm with mobility of 199.5 cm2 / V.s, when x= 0.5. The results show that the conductivity is ntype when x value was changed in the range (0 to 0.4) but further addition of CuO converted the samples to p-type.
通过脉冲激光沉积制备了(CdO)x(CuO)1-x(其中x=0.0、0.2、0.3、0.4和0.5)薄膜。CuO的添加导致在(111)处的衍射峰强度增加,并且在(200)处衍射峰强度降低。当x=0.5时,随着CuO含量的增加,带隙增加到最大3.51eV,最大电阻率为8.251x104Ω.cm,迁移率为199.5cm2/V.s。结果表明,当x值在(0至0.4)范围内变化时,电导率为ntype,但进一步添加CuO使样品转变为p型。
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引用次数: 2
Effect of dopant of aluminum on the structural and optical properties of NiTsPc thin films 铝掺杂对NiTsPc薄膜结构和光学性能的影响
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.184.601
H. K. Hassun, M. H. Mustafa, R. H. Athab, B. K. Al-Maiyaly, B. H. Hussein
The (NiTsPc) thin films operating by vacuum evaporation technique are high recital and good desirable for number of applications, were dumped on glass substrates at room temperature with (200±20nm) thickness and doped with Al at different percentage (0.01,0.03) besides annealing the sample with 200˚C for 1 hours . The stimuluses of aluminum dopant percentage on characterization of the dropped (Ni Ts Pc) thin films were studied through X-ray diffraction in addition from the attained results, were all the films have polycrystalline in nature, as well the fallouts of XRD aimed at film illustrations polycrystalline, depending on the Al ratio doping, the results, SEM exposed the surface is regularly homogeneous. Utilizing first-ideologies calculations, we demonstration that appropriate band gaps and optical properties adjacent to that of direct energy gap intended for wholly samples.
采用真空蒸发技术制备的(NiTsPc)薄膜具有较高的朗诵率和广泛的应用前景,在(200±20nm)厚度的室温下倾倒在玻璃基板上,并在200℃下退火1小时后,以不同比例(0.01,0.03)掺杂Al。此外,通过x射线衍射研究了铝掺杂百分比对溅落(Ni Ts Pc)薄膜表征的刺激,从所获得的结果来看,所有的薄膜都具有多晶的性质,以及XRD针对溅落的多晶,根据铝掺杂比例,结果表明,SEM暴露的表面是均匀的。利用第一意识形态计算,我们证明了与整个样品的直接能隙相邻的适当带隙和光学性质。
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引用次数: 0
Estimation of the spectral, electrical, and dielectric properties of Mn-Cu-Cd-Gd ferritegraphene nanoplatelets composites Mn-Cu-Cd-Gd铁氧体石墨烯纳米片复合材料的光谱、电学和介电性能的估计
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.184.627
Z. Latif, A. U. Rehman, M. Yusuf, N. Amin, M. Arshad
The sol-gel auto combustion route was used to synthesis Mn-Cu-Cd-Gd ferritegraphene nanoplatelets composites having chemical formula Mn0.5Cu0.25Cd0.25Fe1.97Gd0.03O4/Graphene nanoplatelets (MCCFG/GNPs composites) (where GNPs wt% = 0.0wt%, 1.25wt%, 2.5wt%, 3.75wt%, 5wt%). The incorporation of GNPs in the MCCFG sample enhanced the crystallite size from 35.89 nm to 58.92 nm. Raman modes of vibration also confirmed the spinel structure. The resistivity was reduced and optical bandgap energy was increased with increasing content of GNPs. Moreover, both dielectric constant and saturation magnetization was reduced with the insertion of GNPs in the MCCGF spinel lattice.
采用溶胶-凝胶自燃烧的方法合成了Mn-Cu-Cd-Gd铁氧体石墨烯纳米片复合材料,其化学式为mn0.5 cu0.25 cd0.25 fe1.97 gd0.030 o4 /石墨烯纳米片(MCCFG/GNPs复合材料)(其中GNPs wt% = 0.0wt%, 1.25wt%, 2.5wt%, 3.75wt%, 5wt%)。GNPs的加入使mcfg的晶粒尺寸从35.89 nm增加到58.92 nm。拉曼振动模式也证实了尖晶石的结构。随着GNPs含量的增加,电阻率降低,光学带隙能量增加。此外,GNPs在MCCGF尖晶石晶格中的插入降低了介质常数和饱和磁化强度。
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引用次数: 2
Microstructure, surface morphology and anticancer activity of magnesium doped zinc oxide nanoparticles 镁掺杂氧化锌纳米颗粒的微观结构、表面形貌和抗癌活性
IF 1 4区 材料科学 Pub Date : 2022-09-09 DOI: 10.15251/jor.2022.185.637
P. Pachamuthu, A. jeyakumari, N. Srinivasan
Depending upon their origin and synthesis methods, nanoparticles possess unique physicochemical, structural and morphological characteristics, which are important in a wide variety of applications concomitant to various fields. In the present work, Magnesium doped zinc oxide nanoparticles with different concentrations (5 atomic % and 10 atomic %) are prepared and the prepared samples are annealed at 200 ⸰C for 2 h in a muffle furnace. The structure, surface morphology, chemical composition, optical properties and photoluminescence properties were analyzed using standard procedures. The antioxidant potential and cytotoxicity against the breast cancer MDAMB231 cancer cell line of prepared nanoparticles were explored. A simple, economical soft chemical method was used. The XRD analysis confirmed the presence of hexagonal wurtzite phase with a space group P63mc all the prepared samples. The estimated average grain size for the sample MZ2 (18.16 nm) was smaller than the other samples. The SEM micrograph showed that the morphology of the samples were exhibited the rod shape (MZ1, MZ2 and MZ4) and flower shape (MZ3). The purity of the samples was confirmed by EDAX data. The estimated band gap energy of sample MZ1 and sample MZ3 were 3.41e V and 3.38 e V from the UV-vis analysis. The FT-IR spectra of the samples predicted the presence of functional groups for Zn-O and Mg-O bonds. The PL analysis displayed a strong UV emission peak at 387 nm and a green emission peak at 557 nm. The results of the prepared samples prove the potential toxicity against MDAMB231 breast cancer cell line.
根据其来源和合成方法,纳米颗粒具有独特的物理化学、结构和形态特征,这些特征在各个领域的广泛应用中都很重要。在本工作中,制备了不同浓度(5原子%和10原子%)的镁掺杂氧化锌纳米颗粒,并将制备的样品在200⸰在马弗炉中在C中加热2小时。采用标准程序对其结构、表面形貌、化学成分、光学性能和光致发光性能进行了分析。探讨了制备的纳米颗粒对癌症MDAMB231癌症细胞系的抗氧化能力和细胞毒性。采用了一种简单、经济的软化学方法。XRD分析证实,在所有制备的样品中都存在具有空间群P63mc的六方纤锌矿相。样品MZ2(18.16nm)的估计平均晶粒尺寸小于其他样品。SEM显微照片显示,样品的形态表现为棒状(MZ1、MZ2和MZ4)和花状(MZ3)。EDAX数据证实了样品的纯度。根据UV-vis分析,样品MZ1和样品MZ3的估计带隙能量分别为3.41eV和3.38eV。样品的FT-IR光谱预测了Zn-O和Mg-O键官能团的存在。PL分析显示在387nm处的强UV发射峰和在557nm处的绿色发射峰。制备的样品的结果证明了对MDAMB231乳腺癌症细胞系的潜在毒性。
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引用次数: 0
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Journal of Ovonic Research
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