Abstract
Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defects in semiconductors. These workflows handle the vast number of defects by automating the processes to relax the unit cell of the host material, construct supercells, create point defect clusters, and execute calculations in both the electronic ground and excited states. The main outputs are the magneto-optical properties which include zero-phonon lines, zero-field splitting, and hyperfine coupling parameters. In addition, the formation energies are calculated. We demonstrate the capability of ADAQ by performing a complete characterization of the silicon vacancy in silicon carbide in the polytype 4H (4H-SiC).
Highlights
Point defects in wide-bandgap semiconductors have spanned a wide range of applications, including but not limited to qubit realizations [1,2,3,4,5], biosensors [6,7,8], accurate chemical sensors [9], nanoscale electric field and strain sensors [10], and nano thermometers [11]
We demonstrate the capability of ADAQ by performing a complete characterization of the silicon vacancy in silicon carbide in the polytype 4H (4H-SiC)
We present the full characterization workflow, which is the primary component of ADAQ, that allows for high-throughput calculations of magneto-optical properties of point defects and their clusters of arbitrary size for finding and identifying potentially interesting systems
Summary
Point defects in wide-bandgap semiconductors have spanned a wide range of applications, including but not limited to qubit realizations [1,2,3,4,5], biosensors [6,7,8], accurate chemical sensors [9], nanoscale electric field and strain sensors [10], and nano thermometers [11]. Due to the vast number of possible point defects, to discover novel potentially interesting candidates is a challenging inverse design problem [22] The latter means selecting the desired properties and letting the structure and materials vary. These high-throughput workflows handle only single defects, whereas defect clusters, such as pair defects, are among the most studied defects for quantum applications
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