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Impact of Temperature on the Structural and Optical Properties of Silver Sulfide Films Prepared by Chemical Bath Deposition 温度对化学沉积法制备的硫化银薄膜的结构和光学特性的影响
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-14 DOI: 10.1134/S1063783424601450
Muhammad Nor Tukko, Muhammad Ali Al-hajji, Sulyman Alasle, Mudar Al-Okla, Hani Zeidan

Transparent semiconducting silver sulfide (Ag2S) thin films were deposited by chemical bath deposition technique on glass substrates. The effect of different deposition temperatures (10, 20, and 30°C) on the structural and optical properties of silver sulfide films was studied. The XRD spectra showed that the structure of the films was monoclinic and polycrystalline, and the predominant growth of crystals was at the plane (022). The intensity of the peaks increases with increasing preparation temperature, becoming narrower and clearer. The best-structured films with the least crystalline defects were that prepared at 30°C. UV-VIS spectroscopic scanning showed that all films had a minimum transmittance and maximum absorbance at the ultraviolet field within the range 300–350 nm. The transmittance decreased and absorbance increased with increasing wavelength and temperature. The energy gap values changed within the range 2.105–2.242 eV, which clearly increased with increasing preparation temperature.

通过化学沉积技术在玻璃基底上沉积了透明的半导体硫化银(Ag2S)薄膜。研究了不同沉积温度(10、20 和 30°C)对硫化银薄膜结构和光学特性的影响。XRD 图谱显示,薄膜的结构为单斜多晶结构,晶体主要生长在平面(022)上。峰的强度随着制备温度的升高而增加,变得更窄、更清晰。在 30°C 下制备的薄膜结构最好,晶体缺陷最少。紫外-可见光谱扫描显示,所有薄膜在 300-350 纳米范围内的紫外场都具有最小透射率和最大吸光度。随着波长和温度的增加,透射率降低,吸光度增加。能隙值在 2.105-2.242 eV 范围内变化,随着制备温度的升高,能隙值明显增加。
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引用次数: 0
A Comparative Study of the Structural, Electronic, and Optical Properties of GaAs Phases Using Different Exchange-Correlation Functionals 使用不同交换相关函数的砷化镓相结构、电子和光学特性比较研究
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-14 DOI: 10.1134/S1063783424601346
Sadegh Mohammadpour Lima

We conducted first-principles calculations using density functional theory (DFT) to explore the structural, electronic, and optical characteristics of gallium arsenide (GaAs) in its wurtzite (WZ), zinc-blende (ZB), and rock-salt (RS) crystalline forms. These studies were carried out employing the full potential-linearized augmented plane wave (FP-LAPW) approach within the Wien2k computational framework. For the exchange-correlation (XC) potentials, we utilized various functionals including the local density approximation (LDA), generalized gradient approximation (PBE), Perdew–Burke–Ernzerhof for solids (PBEsol), modified Becke–Johnson (MBJ), and the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA). These functionals were applied to determine key physical properties such as equilibrium lattice constants, cell volume, bulk modulus, pressure derivatives, and energy band gaps. Additionally, we assessed optical features including dielectric and loss functions, refractive and extinction indices, and optical conductivity across the WZ, ZB, and RS phases. Our findings indicate that the structural and optical parameters derived from the SCAN meta-GGA functional show remarkable consistency with experimental observations, although it tends to underestimate the energy band gap. The most accurate predictions for the energy gap were achieved using the MBJ-PBEsol approach, aligning closely with experimental data.

我们利用密度泛函理论(DFT)进行了第一性原理计算,探索了砷化镓(GaAs)的乌兹晶(WZ)、锌蓝晶(ZB)和岩盐晶(RS)的结构、电子和光学特性。这些研究是在 Wien2k 计算框架内采用全电位线性化增强平面波 (FP-LAPW) 方法进行的。对于交换相关 (XC) 势,我们使用了各种函数,包括局部密度近似 (LDA)、广义梯度近似 (PBE)、用于固体的 Perdew-Burke-Ernzerhof (PBEsol)、修正贝克-约翰逊 (MBJ) 以及强约束和适当规范 (SCAN) 元广义梯度近似 (meta-GGA)。应用这些函数确定了关键的物理特性,如平衡晶格常数、晶胞体积、体积模量、压力导数和能带隙。此外,我们还评估了 WZ、ZB 和 RS 相的光学特征,包括介电和损耗函数、折射率和消光系数以及光导率。我们的研究结果表明,虽然 SCAN 元 GGA 函数倾向于低估能带隙,但它得出的结构和光学参数与实验观测结果具有显著的一致性。使用 MBJ-PBEsol 方法对能带隙的预测最为准确,与实验数据非常吻合。
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引用次数: 0
Green and Chemical Synthesis of Silver Nanoparticles: A Comparative Study for Optical, Morphological, Structural, and Antibacterial Activities 银纳米粒子的绿色化学合成:光学、形态学、结构和抗菌活性比较研究
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-14 DOI: 10.1134/S1063783424601097
P. Jamila Jayanthi, I. Kartharinal Punithavathy, A. Muthuvel, M. Jothibas, S. Johnson Jeyakumar, Rafa Almeer

Two different methods (chemical and biological) are used to synthesize silver nanoparticles in this study. Silver nitrate was reduced using NaOH in a chemical method, while in a biological approach, Ag ions were reduced with an aqueous leaf extract of Tridax procumbens. Both types of synthesized nanoparticles were characterized using FT-IR, UV-Visible, XRD, PL, DLS, ZE, and SEM with EDAX. The X-ray diffraction (XRD) patterns established the incidence of a crystalline face centred cubic (FCC) structure in both nanoparticles samples. The average nanoparticles sizes were 29 nm for the chemically produced nanoparticles and 18 nm for the biologically synthesized ones. SEM analysis revealed a spherical shape for both types of nanoparticles, with average sizes of 36 nm for the chemically produced and 25 nm for the biologically synthesized nanoparticles. The surface plasmon resonance (SPR) peaks were observed at 384 nm for the chemically synthesized nanoparticles and at 424 nm for the biologically synthesized ones. FT-IR analysis indicated that O–H, C=O, and C–O–C functional groups were involved in the formation of Ag nanoparticles, with a zeta potential of –27.83 eV, exhibited long-term stability and resistance to agglomeration compared to the chemically synthesized nanoparticles, which had a zeta potential of –9.46 eV. Photoluminescence (PL) analysis demonstrated an enhanced visible spectrum for the nanoparticles. Additionally, the antibacterial activity tests showed that the biosynthesized Ag nanoparticles were more effective than the chemically synthesized ones. This enhanced activity was attributed to the protein capping and the mode of entry into bacterial cells, making the biosynthesized nanoparticles more potent. The study concluded that biosynthesized Ag nanoparticles exhibit a smaller crystalline size, better morphology, and more significant antimicrobial activity compared to their chemically synthesized counterparts.

本研究采用了两种不同的方法(化学和生物)来合成纳米银粒子。在化学方法中,使用 NaOH 还原硝酸银;而在生物方法中,则使用三叶草的水性叶提取物还原银离子。研究人员使用傅立叶变换红外光谱(FT-IR)、紫外可见光光谱(UV-Visible)、X射线衍射(XRD)、聚光光度(PL)、DLS、ZE和带有EDAX的扫描电子显微镜(SEM)对这两种合成的纳米粒子进行了表征。X 射线衍射(XRD)图谱确定了两种纳米粒子样品都具有面心立方晶体(FCC)结构。化学合成纳米粒子的平均尺寸为 29 nm,生物合成纳米粒子的平均尺寸为 18 nm。扫描电镜分析表明,两种类型的纳米粒子都呈球形,化学合成的纳米粒子平均尺寸为 36 nm,生物合成的纳米粒子平均尺寸为 25 nm。化学合成纳米粒子和生物合成纳米粒子的表面等离子体共振(SPR)峰分别位于 384 纳米和 424 纳米处。傅立叶变换红外分析表明,O-H、C=O 和 C-O-C 官能团参与了银纳米粒子的形成,与化学合成纳米粒子相比,生物合成纳米粒子的 zeta 电位为 -9.46 eV,而化学合成纳米粒子的 zeta 电位为 -27.83 eV,具有长期稳定性和抗团聚性。光致发光(PL)分析表明,纳米粒子的可见光谱增强。此外,抗菌活性测试表明,生物合成的银纳米粒子比化学合成的更有效。这种活性的增强归因于蛋白质封盖和进入细菌细胞的方式,使得生物合成的纳米粒子更有效。研究得出结论,与化学合成的纳米银粒子相比,生物合成的纳米银粒子晶体尺寸更小、形态更好,抗菌活性更显著。
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引用次数: 0
Investigation of the Double Perovskite Halides Cs2CuSbH6 (H = Cl, Br, I): Electronic and Optical Properties for Flexible Electronics Device Applications 双包晶卤化物 Cs2CuSbH6(H = Cl、Br、I)的研究:柔性电子器件应用的电子和光学特性
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1134/S106378342460105X
K. K. Mishra

Double perovskite halides (DPHs), specifically Cs2CuSbH6 (where H = Cl, Br, and I), serve as key components in the fabrication of flexible electronic devices, including solar cells, wearable biodevices, and optoelectronics. Utilizing QuantumATK NanoLab Software Tool, an investigation into the mechanical, electrical, optical, and structural properties of these halide perovskites was undertaken. Structural stability was validated by optimizing the structure and tolerance factors of these compounds, demonstrating positive values of C11, C12, and C44. These double perovskite halides (DPHs) align with the Born–Huang stability criterion following the trend C11 > C12 > C44. Electronic characteristics were determined by assessing band structures, density of states (DOS), and projected density of states (PDOS). The investigated Cs2CuSbCl6, Cs2CuSbBr6, and Cs2CuSbI6 compounds exhibited indirect band gaps of 0.95, 0.60, and 0.20 eV, respectively, indicative of their semiconducting nature. In our research, the optical properties, including dielectric functions, refractive indices, reflectivity, extinction losses, and absorption coefficients, have been computed. Calculations revealed static dielectric function values Re(ε) for Cs2CuSbCl6, Cs2CuSbBr6, and Cs2CuSbI6 as 3.716, 4.6033, and 6.133, respectively. Notably, absorption bands for these materials were identified within the visible range spanning wavelengths from 378 to 632 nm, 356 to 688 nm, and 373 to 720 nm for Cl, Br, and I, respectively. Furthermore, the refractive indices of Cs2CuSbCl6, Cs2CuSbBr6, and Cs2CuSbI6 demonstrated values below 2.0 for higher energy spectra, elucidating the propagation of light within these materials. In conclusion, the findings suggest promising applications for DPHs, specifically Cs2CuSbH6 (H = Cl, Br, and I), in future solar cells, optoelectronic devices, and various other flexible electronic applications.

双包晶卤化物(DPHs),特别是 Cs2CuSbH6(其中 H = Cl、Br 和 I),是制造柔性电子设备(包括太阳能电池、可穿戴生物设备和光电设备)的关键元件。利用 QuantumATK NanoLab 软件工具,对这些卤化物包晶的机械、电气、光学和结构特性进行了研究。通过优化这些化合物的结构和容限因子,验证了其结构稳定性,并显示出 C11、C12 和 C44 的正值。这些双过氧化物卤化物(DPHs)符合玻恩-黄稳定性标准,其趋势为 C11 > C12 > C44。通过评估带状结构、状态密度(DOS)和投影状态密度(PDOS)确定了电子特性。所研究的 Cs2CuSbCl6、Cs2CuSbBr6 和 Cs2CuSbI6 化合物的间接带隙分别为 0.95、0.60 和 0.20 eV,表明它们具有半导体性质。在我们的研究中,对包括介电常数、折射率、反射率、消光损失和吸收系数在内的光学特性进行了计算。计算显示,Cs2CuSbCl6、Cs2CuSbBr6 和 Cs2CuSbI6 的静态介电函数值 Re(ε) 分别为 3.716、4.6033 和 6.133。值得注意的是,这些材料的吸收带是在可见光范围内确定的,Cl、Br 和 I 的波长分别为 378 至 632 纳米、356 至 688 纳米和 373 至 720 纳米。此外,Cs2CuSbCl6、Cs2CuSbBr6 和 Cs2CuSbI6 在较高能量光谱下的折射率值低于 2.0,阐明了光在这些材料中的传播。总之,研究结果表明,DPHs(特别是 Cs2CuSbH6(H = Cl、Br 和 I))在未来的太阳能电池、光电设备和其他各种柔性电子应用中具有广阔的应用前景。
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引用次数: 0
Electronic Properties of CdGa2S4: Ab Initio Calculations and Experimental Studies by Spectral Ellipsometry CdGa2S4 的电子特性:Ab Initio 计算和光谱椭偏仪实验研究
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1134/S1063783424601310
I. A. Mamedova, Z. A. Jahangirli, N. A. Abdullayev

Electronic properties of CdGa2S4 single crystals are studied experimentally by the spectral ellipsometry and also theoretically from the first principles using the density functional theory (DFT). From the ellipsometric studies in the energy range 0.7–6.5 eV, the imaginary and real parts of the dielectric function and the optical conductivity along and perpendicularly to the axis, the dispersion of the refractive index, extinction ratio, absorption factor, etc., have been determined. The estimations are performed for the direct energy gap width. The band structure, the origin of energy states, optical functions, and partial densities of states (PDOS) projected onto atoms are determined by calculations from the first principles. The results obtained by theoretical calculations are compared with the experimental data obtained in this work by the spectral ellipsometry method.

通过光谱椭偏仪对 CdGa2S4 单晶的电子特性进行了实验研究,并利用密度泛函理论(DFT)从第一性原理对其进行了理论研究。通过对 0.7-6.5 eV 能量范围内的椭偏研究,确定了介电函数的虚部和实部、沿轴和垂直于轴的光导率、折射率的色散、消光比、吸收系数等。对直接能隙宽度进行了估算。带状结构、能态起源、光学函数和投射到原子上的部分态密度(PDOS)都是通过第一性原理计算确定的。理论计算的结果与本研究中通过光谱椭偏法获得的实验数据进行了比较。
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引用次数: 0
Mechanism and Modulation of Chiral Semimetal with Coexistence Surface State of Z2 and Chern under Vector Field 矢量场下 Z2 和 Chern 共存表面态手性半金属的机理与调制
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1134/S1063783424601292
Hui Zhao, Hailong Wang, Hui Pan

In this paper, we investigated the surface states of the chiral semimetal under the three-dimensional (3D) vector external field. Firstly, we introduced a Lorentz rotation transformation to transform the 3D vector field into a one-dimensional scalar field to calculate the surface state of the system. We found that there were two types of surface states as drumhead surface state and coexistence surface state of Z2 and Chern. And the topological invariant of the coexistence state with mirror symmetry breaking was calculated by a mirror Chern number. Then, by theoretical analysis and numerical calculation of the zero mode under the 3D external field we found that the coexistence surface state still existed when the emergent symmetries were broken, which demonstrated the coexistence is robust to the emergent symmetries. This work provided a convenient method for the experimental study of 3D vector external field. As well as the calculation of the precise control of surface states by a 3D vector field can be a feasible method for field measurement in the surface engineering field.

本文研究了手性半金属在三维(3D)矢量外场下的表面态。首先,我们引入洛伦兹旋转变换,将三维矢量场转化为一维标量场,从而计算出系统的表面态。我们发现存在两种表面态,即鼓头表面态和 Z2 与 Chern 共存表面态。并通过镜像切尔数计算了镜像对称破缺共存态的拓扑不变性。然后,通过对三维外场下零模的理论分析和数值计算,我们发现当突现对称性被打破时,共存表面态仍然存在,这表明共存对突现对称性具有鲁棒性。这项工作为三维矢量外场的实验研究提供了一种便捷的方法。同时,三维矢量场对表面态精确控制的计算也是表面工程领域场测量的一种可行方法。
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引用次数: 0
Bandgap Optimization in N-Doped Ag-Enhanced ZnO-MWCNT Nanocomposites for Improved Absorption 优化 N 掺杂琼脂增强型氧化锌-MWCNT 纳米复合材料的带隙,提高吸收率
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1134/S1063783424600997
Manohar Singh, Rakesh Kumar Sonker, Pawan Kumar, Amit Jain, Manisha Dagar, Naorem Santakrus Singh

The present work reports the performance of nitrogen-doped Ag/ZnO/MWCNT nanocomposites, leveraging a microwave-assisted hydrothermal approach to modulate the bandgap via silver (Ag) doping variations. Employing transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FTIR), photoluminescence (PL), field emission scanning electron microscopy (FE-SEM), UV-visible-NIR spectrophotometry, X-ray diffraction (XRD), and energy-dispersive X-ray spectroscopy (EDX), the study characterizes the nanocomposites’ optical and structural properties. Notably, the bandgap narrows from 3.18 to 2.52 eV with increasing Ag content, enhancing photocatalytic degradation of methylene blue and congo red dyes by up to 97 and 89%, respectively. These findings reveal the potential of Ag/ZnO/MWCNT nanocomposites in environmental and optoelectronic applications.

本研究报告介绍了氮掺杂 Ag/ZnO/MWCNT 纳米复合材料的性能,利用微波辅助水热法通过银(Ag)掺杂变化来调节带隙。该研究采用透射电子显微镜 (TEM)、傅立叶变换红外光谱 (FTIR)、光致发光 (PL)、场发射扫描电子显微镜 (FE-SEM)、紫外-可见-近红外分光光度法、X 射线衍射 (XRD) 和能量色散 X 射线光谱 (EDX),对纳米复合材料的光学和结构特性进行了表征。值得注意的是,随着银含量的增加,带隙从 3.18 eV 变窄到 2.52 eV,使亚甲基蓝和刚果红染料的光催化降解率分别提高了 97% 和 89%。这些发现揭示了 Ag/ZnO/MWCNT 纳米复合材料在环境和光电应用方面的潜力。
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引用次数: 0
Effect of Fe Content on the Soft Magnetic Properties of Fe-Rich FeSiBC Amorphous Alloy 铁含量对富铁硅铜(FeSiBC)非晶合金软磁特性的影响
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1134/S1063783424601085
Ke Gao, Peixin Fu, Yuexian Huang, Weixian Zhu, Yuanzheng Yang

Iron-based amorphous alloys have garnered significant attention because of their superior soft magnetic properties (SMPs).The effect of Fe content on the glass forming ability (GFA), thermal stability, and SMPs of Fe-rich Fe83+xSi1B14C2–x (x = 0, 0.5, 1.0, 1.5) amorphous alloys was investigated. It was observed that as the Fe content increases, the GFA and thermal stability of FeSiBC amorphous alloys decrease. When x = 0.5 and 1.0, the alloys approach the critical composition and the crystallization peak shifts from a single peak to double peaks. After annealed at 340°C for 30 min, the Fe83.5Si1B14C1.5 amorphous alloy exhibited superior SMPs, with saturation magnetic induction (Bs) and coercivity (Hc) values of approximately 1.68 T and 4.9 A/m, respectively.

研究了铁含量对富含铁的 Fe83+xSi1B14C2-x (x = 0、0.5、1.0、1.5)非晶合金的玻璃化能力(GFA)、热稳定性和软磁性能的影响。结果表明,随着铁含量的增加,FeSiBC 非晶合金的 GFA 和热稳定性降低。当 x = 0.5 和 1.0 时,合金接近临界成分,结晶峰从单峰变为双峰。在 340°C 下退火 30 分钟后,Fe83.5Si1B14C1.5 非晶合金表现出优异的 SMP,饱和磁感应强度(Bs)和矫顽力(Hc)值分别约为 1.68 T 和 4.9 A/m。
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引用次数: 0
Investigation of Physico-Chemical Properties of CH3NH3PbI3 and CH3NH3PbI3–xClx Hybrid Perovskites Thin Films for Photovoltaic and Optoelectronic Applications: A Comparative Study 用于光伏和光电应用的 CH3NH3PbI3 和 CH3NH3PbI3-xClx 混合过氧化物薄膜的物理化学性质研究:比较研究
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1134/S1063783424600948
Sana Hariech, Ilhem Menzri

CH3NH3PbI3 and CH3NH3PbI3–xClx, hybrid perovskites thin films were grown on glass substrates employing spin-coating technique at different rotational speeds varying from 1000 to 2000 rpm. All the films exhibited a polycrystalline tetragonal structure with a preferred (110) orientation. For each rotational speed, the CH3NH3PbI3 and CH3NH3PbI3–xClx films had approximately the same order of the absorbance in the visible region of solar spectrum. The current–voltage measurements of the CH3NH3PbI3 and CH3NH3PbI3–xClx films showed a ferroelectric hysteresis behavior in the dark which it becomes Ohmic under the illumination indicating the microstructural improvement. The all samples were strongly resistive in the dark, and their electrical conductivity improving thousands of times under the illumination; it had varied in the ranges 25.5 × 10–3‒206.61 (Ω cm)–1 and 82.81 × 10–3‒689.47 (Ω cm)–1 for CH3NH3PbI3 and CH3NH3PbI3–xClx, respectively. Our results demonstrated that the 1000 and 2000 rpm were optimal parameters for CH3NH3PbI3 and CH3NH3PbI3–xClx films preparation, respectively. Moreover, the addition of the chlorine in CH3NH3PbI3 films improves their physico-chemical properties. Indeed, compared to the CH3NH3PbI3 prepared at 1000 rpm, the CH3NH3PbI3–xClx film synthesized at 2000 rpm had the thinner thickness 571.58 nm, largest crystallite size 204.81 nm, lesser dislocation density 2.38 × 10–5 lines nm–2, superior quality of surface morphology, higher band gap 1.53 eV, lower Urbach energy 276.23 meV, higher refractive index 2.96, higher electrical conductivity in the dark 82.81 × 10–3 (Ω cm)–1 and under the illumination 689.47 (Ω cm)–1. CH3NH3PbI3–xClx thin film synthesized at 2000 rpm has better quality that might be more suitable as a light absorbers films for photovoltaic cells and optoelectronic devices.

利用旋涂技术,在玻璃基底上以 1000 至 2000 转/分的不同转速生长了 CH3NH3PbI3 和 CH3NH3PbI3-xClx 混合包晶薄膜。所有薄膜都呈现多晶四方结构,并具有优先(110)取向。在每种转速下,CH3NH3PbI3 和 CH3NH3PbI3-xClx 薄膜在太阳光谱可见光区的吸光度顺序大致相同。CH3NH3PbI3 和 CH3NH3PbI3-xClx 薄膜的电流-电压测量结果表明,它们在暗处具有铁电磁滞行为,而在光照下则变为欧姆状态,这表明微结构得到了改善。所有样品在暗处都具有很强的电阻性,而在光照下它们的导电率则提高了数千倍;CH3NH3PbI3 和 CH3NH3PbI3-xClx 的导电率范围分别为 25.5 × 10-3-206.61 (Ω cm)-1 和 82.81 × 10-3-689.47 (Ω cm)-1 。结果表明,1000 转/分钟和 2000 转/分钟分别是制备 CH3NH3PbI3 和 CH3NH3PbI3-xClx 薄膜的最佳参数。此外,在 CH3NH3PbI3 薄膜中添加氯还能改善其物理化学特性。事实上,与在 1000 转/分钟条件下制备的 CH3NH3PbI3 相比,在 2000 转/分钟条件下合成的 CH3NH3PbI3-xClx 薄膜厚度更薄,为 571.58 nm,晶体尺寸最大,为 204.81 nm,位错密度较低,为 2.38 × 10-5 线 nm-2,表面形貌质量上乘,带隙较高,为 1.53 eV,厄巴赫能较低,为 276.23 meV,折射率较高,为 2.96,黑暗中的导电率为 82.81 × 10-3 (Ω cm)-1 ,光照下的导电率为 689.47 (Ω cm)-1。在 2000 rpm 转速下合成的 CH3NH3PbI3-xClx 薄膜质量更好,可能更适合用作光伏电池和光电设备的光吸收薄膜。
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引用次数: 0
A Comprehensive First Principle Investigation of Ti-Doped Ca(Hf1–xTix)S3 Alloys: Implications on Electronic Structure and Stability with Hubbard Correction 掺钛 Ca(Hf1-xTix)S3 合金的全面第一性原理研究:哈伯德校正对电子结构和稳定性的影响
IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-01 DOI: 10.1134/S1063783424600894
Mulugetta Duressa Kassa

This study investigates the potential of Ca(Hf1–xTix)S3 chalcogenide perovskite alloys (orthorhombic phase) for optoelectronic applications. Density functional theory (DFT) calculations explore the influence of titanium (Ti) doping (x = 0, 0.25, 0.50, 0.75, 1.00) on the material’s structural, thermodynamic, electronic, and optical properties. The calculations confirm the structural and thermodynamic stability of the alloys through tolerance factor and formation energy calculations. Interestingly, Ti doping is found to influence the bulk modulus and its derivative, affecting the material’s compressibility and hardness. A crucial finding is the decrease in bandgap with increasing Ti concentration, falling within the optimal range for efficient light absorption (1.0–1.6 eV). This suggests that Ti doping can enhance the optoelectronic properties of Ca(Hf1–xTix)S3. Furthermore, all studied compositions (x = 0, 0.25, 0.50, 0.75, 1.00) exhibit favorable light absorption across the visible to ultraviolet spectrum, making them promising candidates for solar cells and other optoelectronic devices.

本研究探讨了 Ca(Hf1-xTix)S3 卤化物包晶合金(正交相)在光电应用方面的潜力。密度泛函理论(DFT)计算探讨了钛(Ti)掺杂(x = 0、0.25、0.50、0.75、1.00)对材料结构、热力学、电子和光学特性的影响。计算通过容限因子和形成能计算证实了合金的结构和热力学稳定性。有趣的是,钛掺杂会影响体积模量及其导数,从而影响材料的可压缩性和硬度。一个重要发现是带隙随着钛浓度的增加而减小,处于高效光吸收的最佳范围内(1.0-1.6 eV)。这表明,掺杂钛可以增强 Ca(Hf1-xTix)S3 的光电特性。此外,所研究的所有成分(x = 0、0.25、0.50、0.75、1.00)在可见光到紫外光谱范围内都表现出良好的光吸收性能,使它们成为太阳能电池和其他光电器件的理想候选材料。
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Physics of the Solid State
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