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

Area of Science:

• Materials Science
• Computational Physics
• Solid State Chemistry

Background:

• Doped zinc oxide (ZnO) is crucial for optical, electrical, magnetic, and energy devices.
• Previous computational studies on ZnO dopants are limited, hindering a full understanding of experimental results.

Purpose of the Study:

• To systematically calculate the doping properties of ZnO for a wide range of elements.
• To develop an automated high-throughput computational approach for doping studies.
• To create a comprehensive property database for doped ZnO.

Main Methods:

• First-principles calculations were employed for systematic doping property analysis.
• An automation code was developed for efficient high-throughput calculations.
• Formation energy diagrams and carrier concentrations were computed for 61 dopants.

Main Results:

• Formation energy diagrams for 61 dopants (Li to Bi) in ZnO were obtained.
• n-type/p-type behaviors and carrier concentrations were evaluated for each dopant.
• Potential for localized magnetic moments was assessed for spintronic applications.

Conclusions:

• The generated property database provides a valuable reference for tailoring ZnO material properties.
• This systematic study enhances the understanding of doping effects in ZnO.
• The findings will guide the development of new ZnO-based devices.