首页> 外文期刊>Journal of Materials Research >Migration of point defects and a defect pair in zinc oxide using the dimer method
【24h】

Migration of point defects and a defect pair in zinc oxide using the dimer method

机译:使用二聚体方法迁移氧化锌中的点缺陷和缺陷对

获取原文
获取原文并翻译 | 示例
           

摘要

The migration mechanism and the minimum energy path of vacancies, interstitials, and an interstitial-vacancy pair in zinc oxide have been studied by the dimer method. The in-plane and out-of-plane migrations of zinc and oxygen vacancies are anisotropic. The kick-out mechanism is energetically preferred to zinc and oxygen interstitials that can easily migrate through the ZnO crystal lattice. In addition, the migration process of an interstitial-vacancy pair as a complex of an octahedral oxygen interstitial and a zinc vacancy is dominated by an oxygen interstitial/zinc vacancy successive migration. The energy barriers indicate that the existence of oxygen interstitial in the defect pair can promote the mobility of zinc vacancy, whereas the migration of oxygen interstitial is slowed down due to the presence of zinc vacancy. In the end, we show a possible migration path of the interstitial-vacancy pair that can be dissociated through a set of displacement movements.
机译:通过二聚体方法研究了氧化锌中空位,间隙和间隙空位对的迁移机理和最小能级。锌和氧空位的平面内和平面外迁移是各向异性的。在能量上优选踢出机制优于可以容易地迁移通过ZnO晶格的锌和氧间隙。另外,作为八面体氧间隙和锌间隙的复合物的间隙间隙对的迁移过程主要由氧间隙/锌间隙连续迁移主导。能量垒表明缺陷对中氧间隙的存在可以促进锌空位的迁移,而氧间隙的迁移由于锌空位的存在而减慢。最后,我们显示了间隙-空位对的可能迁移路径,该路径可以通过一组位移运动来分离。

著录项

  • 来源
    《Journal of Materials Research》 |2012年第17期|p.2241-2248|共8页
  • 作者单位

    Department of Physics and Electronics, Institute of Photo-biophysics, Henan University, Kaifeng 475004, China;

    Pacific Northwest National Laboratory, Richland, Washington 99352;

    Interdisciplinary Nanoscience Center (iNANO), University of Aarhus, Ny Munkegade, DK-8000, Aarhus C, Denmark;

    Department of Physics and Electronics, Institute of Photo-biophysics, Henan University, Kaifeng 475004, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号