Property database for single-element doping in ZnO obtained by automated first-principles calculations.
Property database for single-element doping in ZnO obtained by automated first-principles calculations.
复制标题
通过自动第一原理计算获得的ZnO中单元掺杂的属性数据库。
DOI：
10.1038/srep40907
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发表时间：
2017-01-23
影响因子：
4.6
通讯作者：
Han S
中科院分区：
文献类型：
--
作者：
Yim K;Lee J;Lee D;Lee M;Cho E;Lee HS;Nahm HH;Han S
在过去的几十年中，掺杂氧化锌已广泛应用于各种光学、电学、磁学和能源器件中。虽然元素周期表中几乎所有的元素都掺杂在ZnO中，但系统的计算研究仍然局限于少量的掺杂剂，这可能会阻碍对实验观察结果的坚定理解。本文采用第一性原理计算方法系统地计算了ZnO的单元素掺杂性质。我们开发了一种自动化代码，可以对数千种可能的掺杂剂配置进行高效可靠的高通量计算。结果，我们得到了从Li到Bi共61种掺杂剂的形成能图。此外，我们通过确定主要掺杂剂构型和计算特定掺杂剂密度下的载流子浓度来评估每种掺杂剂的n型/p型行为。在自旋电子应用中，还考察了局域磁矩的存在性。本文建立的掺杂氧化锌的性能数据库将为工程上研究掺杂氧化锌的材料性能提供有用的参考。
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.