首页    期刊浏览 2023年02月02日 星期四
登录注册

文章基本信息

  • 标题:Property database for single-element doping in ZnO obtained by automated first-principles calculations
  • 本地全文:下载
  • 作者:Kanghoon Yim ; Joohee Lee ; Dongheon Lee
  • 期刊名称:Scientific Reports
  • 电子版ISSN:2045-2322
  • 出版年度:2017
  • 卷号:7
  • 期号:1
  • DOI:10.1038/srep40907
  • 语种:English
  • 出版社:Springer Nature
  • 摘要:Throughout the past decades, doped-ZnO has been widely used in various optical, electrical, magnetic, and energy devices. While almost every element in the Periodic Table was doped in ZnO, the systematic computational study is still limited to a small number of dopants, which may hinder a firm understanding of experimental observations. In this report, we systematically calculate the single-element doping property of ZnO using first-principles calculations. We develop an automation code that enables efficient and reliable high-throughput calculations on thousands of possible dopant configurations. As a result, we obtain formation-energy diagrams for total 61 dopants, ranging from Li to Bi. Furthermore, we evaluate each dopant in terms of n-type/p-type behaviors by identifying the major dopant configurations and calculating carrier concentrations at a specific dopant density. The existence of localized magnetic moment is also examined for spintronic applications. The property database obtained here for doped ZnO will serve as a useful reference in engineering the material property of ZnO through doping.
国家哲学社会科学文献中心版权所有