title: Property database for single-element doping in ZnO obtained by automated first-principles calculations.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Korea.
authors.forename: Kanghoon
authors.initials: K
authors.lastname: Yim
authors.affiliation: Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Korea.
authors.forename: Joohee
authors.initials: J
authors.lastname: Lee
authors.affiliation: Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Korea.
authors.forename: Dongheon
authors.initials: D
authors.lastname: Lee
authors.affiliation: Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Korea.
authors.forename: Miso
authors.initials: M
authors.lastname: Lee
authors.affiliation: Platform Technology Lab., SAIT, Samsung Advanced Institute of Technology, 130, Samsung-ro, Yeong Tong-gu, Suwon-si, Gyeonggi-do 16687, Korea.
authors.forename: Eunae
authors.initials: E
authors.lastname: Cho
authors.affiliation: Platform Technology Lab., SAIT, Samsung Advanced Institute of Technology, 130, Samsung-ro, Yeong Tong-gu, Suwon-si, Gyeonggi-do 16687, Korea.
authors.forename: Hyo Sug
authors.initials: HS
authors.lastname: Lee
authors.affiliation: Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 151-747, Korea.|Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Korea.
authors.forename: Ho-Hyun
authors.initials: HH
authors.lastname: Nahm
authors.affiliation: Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Korea.|Korea Institute for Advanced Study, Seoul 130-722, Korea.
authors.forename: Seungwu
authors.initials: S
authors.lastname: Han