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
{"title":"Synthesis and Optical-Electronic Characterization of Nickel Pyro-Vanadate A2NiV2O7 (A = Na, Ag) Semiconductors: Experimental, DFT, and Hybrid-DFT Approaches","authors":"Atika Ayad, Elhassan Benhsina, Abdelqader El Guerraf, Souad El Hajjaji","doi":"10.1007/s11664-024-11408-y","DOIUrl":null,"url":null,"abstract":"<p>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 A<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub> (where <i>A</i> = 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). A<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub> were found to be homogeneous, crystalline in nature, and isotypic with Κ<sub>2</sub>CoV<sub>2</sub>O<sub>7</sub>, exhibiting alternating layers of NiV<sub>2</sub>O<sub>7</sub> and Ag/Na. Moreover, absorption spectra obtained from UV–Vis diffuse reflectance spectroscopy (DRS) showed direct optical bandgaps of 1.83 eV for Na<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub> and 1.92 eV for Ag<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub>, 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 Na<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub>, and 0.56 eV and 1.60 eV for Ag<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub>, 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.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\n","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"52 1","pages":""},"PeriodicalIF":2.2000,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Electronic Materials","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1007/s11664-024-11408-y","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
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.
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.