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HL: Fachverband Halbleiterphysik

HL 6: Materials and Devices for Quantum Technology I

HL 6.1: Vortrag

Montag, 17. März 2025, 15:00–15:15, H13

First-Principles Investigation of NV Centers in Silicon Carbide Polytypes — •Timur Biktagirov, Uwe Gerstmann, and Wolf Gero Schmidt — Universität Paderborn, Paderborn, Germany

Optically addressable spin defects in semiconductors offer versatile platforms for quantum applications, including computing, communication, and sensing. Among these, nitrogen-vacancy (NV) centers in silicon carbide (SiC) polytypes have emerged as a promising class of quantum defects, analogous to the NV center in diamond. In contrast to diamond, SiC is a technologically mature material with large-scale production capabilities, advanced doping techniques, and compatibility with CMOS fabrication methods. Additionally, the emission wavelengths of NV centers in SiC lie in the near-infrared range, making them particularly suitable for applications in single-photon emission. In this work, we discuss recent advancements in the ab initio investigation of NV centers in the 4H, 6H, and 3C polytypes of SiC. Simulating the magneto-optical properties of these spin centers, which are crucial for quantum applications, requires a detailed and accurate description of both the host material and the embedded defect. Accordingly, we demonstrate how supercell density functional theory (DFT) and recent implementations based on DFT can be employed to model key properties, including intra-defect optical transition energies, electron-electron and electron-nuclear spin interactions, and electron-phonon coupling. These theoretical insights provide a foundation for optimizing NV centers in SiC for next-generation quantum technologies.

Keywords: NV centers; Silicon carbide; Single photon sources; Density functional theory; First-principles calculations