Synthesis and Optical-Electronic Characterization of Nickel Pyro-Vanadate A2NiV2O7 (A = Na, Ag) Semiconductors: Experimental, DFT, and Hybrid-DFT Approaches

IF 2.2 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC
Atika Ayad, Elhassan Benhsina, Abdelqader El Guerraf, Souad El Hajjaji
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引用次数: 0

Abstract

Semiconductors, with their exceptional properties, have diverse applications across fields such as photovoltaics, sensing, and catalysis. In the present study, nickel pyro-vanadate compounds of high purity and homogeneity, with the chemical formula A2NiV2O7 (where A = Na, Ag), were synthesized under precisely controlled stoichiometric conditions. The primary focus is to investigate the optical and electronic properties of these compounds using a combination of experimental techniques and theoretical modeling. Initially, insights into the chemical structure and morphology of the synthesized semiconductor were obtained through powder x-ray diffraction (PXRD), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). A2NiV2O7 were found to be homogeneous, crystalline in nature, and isotypic with Κ2CoV2O7, exhibiting alternating layers of NiV2O7 and Ag/Na. Moreover, absorption spectra obtained from UV–Vis diffuse reflectance spectroscopy (DRS) showed direct optical bandgaps of 1.83 eV for Na2NiV2O7 and 1.92 eV for Ag2NiV2O7, affirming their semiconductor properties. Further characterization was performed using density functional theory (DFT) and hybrid-DFT methods. These advanced techniques provide detailed understanding of the electronic structure and properties across different sodium–silver ratios. The computed electronic structures demonstrate the separation of the conduction band (CB) and valence band (VB) around the Fermi level, with bandgaps of 0.44 eV and 1.76 eV for Na2NiV2O7, and 0.56 eV and 1.60 eV for Ag2NiV2O7, as determined using the Perdew–Burke–Ernzerhof (PBE) and DFT+U methods, respectively. This comprehensive investigation offers valuable insights into the optical and electronic dynamics of nickel pyro-vanadate compounds, establishing a foundation for their potential applications in various fields, including optoelectronics, photocatalysis, and energy storage.

Graphical abstract

Abstract Image

焦钒酸镍 A2NiV2O7 (A = Na, Ag) 半导体的合成与光电特性:实验、DFT 和混合DFT 方法
半导体以其优异的性能在光伏、传感和催化等领域有着广泛的应用。本研究在精确控制的化学计量条件下合成了化学式为 A2NiV2O7(其中 A = Na、Ag)的高纯度、高均匀度的钒酸镍化合物。主要重点是利用实验技术和理论建模相结合的方法研究这些化合物的光学和电子特性。首先,通过粉末 X 射线衍射 (PXRD)、傅立叶变换红外光谱 (FTIR) 和扫描电子显微镜 (SEM),深入了解了合成半导体的化学结构和形态。研究发现,A2NiV2O7 是均质的结晶体,与 Κ2CoV2O7 同型,呈现出 NiV2O7 和 Ag/Na 的交替层。此外,紫外可见漫反射光谱(DRS)获得的吸收光谱显示,Na2NiV2O7 和 Ag2NiV2O7 的直接光带隙分别为 1.83 eV 和 1.92 eV,这证实了它们的半导体特性。利用密度泛函理论(DFT)和混合-DFT 方法对它们进行了进一步表征。通过这些先进的技术,可以详细了解不同钠银比的电子结构和特性。计算得出的电子结构表明,在费米级附近存在导带(CB)和价带(VB)分离,使用 Perdew-Burke-Ernzerhof (PBE) 和 DFT+U 方法测定的 Na2NiV2O7 带隙分别为 0.44 eV 和 1.76 eV,Ag2NiV2O7 带隙分别为 0.56 eV 和 1.60 eV。这项全面的研究为了解钒酸镍化合物的光学和电子动力学提供了宝贵的见解,为它们在光电子学、光催化和能量存储等各个领域的潜在应用奠定了基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Electronic Materials
Journal of Electronic Materials 工程技术-材料科学:综合
CiteScore
4.10
自引率
4.80%
发文量
693
审稿时长
3.8 months
期刊介绍: The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications. Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field. A journal of The Minerals, Metals & Materials Society.
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