Property database for single-element doping in ZnO obtained by automated first-principles calculations

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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.
Publisher
NATURE PUBLISHING GROUP
Issue Date
2017-01
Language
English
Article Type
Article
Keywords

DILUTED MAGNETIC SEMICONDUCTOR; PULSED-LASER-DEPOSITION; TRANSPARENT CONDUCTING FILMS; AB-INITIO CALCULATIONS; DOPED ZINC-OXIDE; THIN-FILMS; ROOM-TEMPERATURE; GAS SENSOR; MN; FERROMAGNETISM

Citation

SCIENTIFIC REPORTS, v.7

ISSN
2045-2322
DOI
10.1038/srep40907
URI
http://hdl.handle.net/10203/228660
Appears in Collection
NT-Journal Papers(저널논문)
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