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首页> 外文期刊>Crystal growth & design >Revealing the Nature of Defects in α-Ag2WO4 by Positron Annihilation Lifetime Spectroscopy: A Joint Experimental and Theoretical Study
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Revealing the Nature of Defects in α-Ag2WO4 by Positron Annihilation Lifetime Spectroscopy: A Joint Experimental and Theoretical Study

机译：通过正电子湮没寿命光谱揭示α-Ag2WO4中缺陷的性质：联合实验与理论研究

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摘要

Electron–matter coupling is a fascinating way to tune and modify the properties of materials. In this work, we present a study on the formation and nature of vacancy-like defects in α-Ag_(2)WO_(4) samples synthesized in a water or ethanol medium and subsequently submitted to electron beam irradiation at different exposure times. To understand the effects on the geometrical and electronic nature of the generated defects, the data obtained by positron annihilation lifetime spectroscopy were interpreted with the aid of first-principles calculations at the density functional theory level. To complement these results, X-ray diffraction, Raman spectroscopy, photoluminescence emissions, and field emission gun scanning electron microscopy techniques were also used. Based on the positron binding energy and the calculated and experimental positron lifetimes, the defect structure of the nonirradiated and irradiated samples was revealed. As a general feature, it was found that the defect structure is more complex for samples synthesized in ethanol than in water. In particular, the results show that all samples contain defects involving Ag vacancies and that the concentration of this type of defect increases with the irradiation time.
机译：电子-物质耦合是调节和改变材料性质的一种有趣方式。在这项工作中，我们研究了在水或乙醇介质中合成的α-Ag_（2）WO_（4）样品中空位状缺陷的形成和性质，并随后在不同的曝光时间进行电子束辐照。为了理解对所产生缺陷的几何和电子性质的影响，借助密度泛函理论水平上的第一性原理计算对正电子湮没寿命谱获得的数据进行了解释。为了补充这些结果，还使用了X射线衍射、拉曼光谱、光致发光发射和场发射枪扫描电子显微镜技术。根据正电子结合能、计算和实验正电子寿命，揭示了未辐照和辐照样品的缺陷结构。作为一个总体特征，发现在乙醇中合成的样品的缺陷结构比在水中合成的样品更复杂。特别是，结果表明，所有样品都含有涉及银空位的缺陷，并且这种缺陷的浓度随着辐照时间的增加而增加。

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  • 来源
    《Crystal growth & design》 |2021年第2期|共10页
  • 作者

    Marcelo Assis; Miguel Adolfo Ponce; Amanda Fernandes Gouveia; Daniele Souza; Jo?o Paulo de Campos da Costa; Vinícius Teodoro; Yara Galv?o Gobato; Juan Andrés; Carlos Macchi; Alberto Somoza; Elson Longo;

  • 作者单位

    CDMF LIEC Chemistry Department—Federal University of S?o Carlos - (UFSCar);

    Institute of Materials Science and Technology (INTEMA);

    Institute of Chemistry State University of Campinas Unicamp;

    Physics Department - Federal University of S?o Carlos—(UFSCar);

    CDMF LIEC Chemistry Department—Federal University of S?o Carlos - (UFSCar);

    CDMF LIEC Chemistry Department—Federal University of S?o Carlos - (UFSCar);

    Physics Department - Federal University of S?o Carlos—(UFSCar);

    Department of Physical and Analytical Chemistry University Jaume I (UJI);

    CIFICEN (UNCPBA-CICPBA-CONICET) and Instituto de Física de Materiales Tandil (UNCPBA);

    CIFICEN (UNCPBA-CICPBA-CONICET) and Instituto de Física de Materiales Tandil (UNCPBA);

    CDMF LIEC Chemistry Department—Federal University of S?o Carlos - (UFSCar);

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
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