First principles predictions of magneto-optical data for semiconductor defects: the case of divacancy defects in 4H-SiC

Abstract

Study and design of magneto-optically active single point defects in semiconductors are rapidly growing fields due to their potential in quantum bit and single photon emitter applications. Detailed understanding of the properties of candidate defects is essential for these applications, and requires the identification of the defects microscopic configuration and electronic structure. Multi-component semiconductors often host two or more non-equivalent configurations of point defects. These configurations generally exhibit similar electronic structure and basic functionalities, however, they differ in details that are of great importance whenever single defect applications are considered. Identification of non-equivalent configurations of point defects is thus essential for successful single defect manipulation and application. A promising way to identify defects is via comparison of experimental measurements and results of first-principle calculations. We investigate a possibility to produce accurate ab initio data for zero-phonon lines and hyperfine coupling parameters that are required for systematic quantum bit search. We focus on properties relevant for the possible use of the divacancy defect in quantum bits in 4H-SiC. We provide a decisive identification of divacancy configurations in 4H-SiC and clarify differences in prior predictions of 4H-SiC divacancy zero-phonon photoluminescence lines.

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• ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors
• Theoretical polarization of zero phonon lines in point defects
• Photoluminescence Lineshapes for Color Centers in Silicon Carbide from Density Functional Theory Calculations
• Longitudinal spin relaxation model applied to point defect qubit systems
• Silicon carbide stacking-order-induced doping variation in epitaxial graphene
• Exhaustive characterization of modified Si vacancies in 4H-SiC
• Discovery of Atomic Clock-Like Spin Defects in Simple Oxides from First Principles
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• Optical line shapes of color centers in solids from classical autocorrelation functions
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• Towards Identifying the PL6 Center in SiC: From First-Principles Screening to Hyperfine Validation of Competing Defect Candidates
• NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data
• Photoelectrical detection and characterization of divacancy and PL5-PL7 spins in silicon carbide
• Anomalous zero-field splitting for hole spin qubits in Si and Ge quantum dots