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.
Highlights
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I
The band-gap underestimation by these functionals is acute in ZnO28 and several literature corroborates that the band-gap correction is essential in defect energetics in ZnO29,30
Since F− ion has a similar size with O2− ion, the calculated formation energy of F−O is the lowest among halogen elements
Summary
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I. Discussions indicate that it is timely to compile a full table of dopant-related property change for every possible dopant in ZnO, which cover essentially all the elements in the Periodic Table. To compare various dopant configurations for so many dopants, thousands of supercell structures should be calculated, which would be formidable if one tries to carry out computations in a manual way. In order to establish extensive property databases of doped-ZnO in a consistent and systematic way, we develop in this work a first-principles-based automation code that explores various dopant configurations and yields formation-energy profiles for any given dopant. We conduct high-throughput calculations for 61 dopants from the Periodic Table, ranging from Li to Bi, and compile property databases and formation energy diagrams. We examine the possibility of each dopants for n-type/p-type semiconductors and magnetic applications
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