Characterization and formation of NV centers in 3C, 4H and 6H SiC: an \emph{ab initio} study

Abstract

Fluorescent paramagnetic defects in solids have become attractive systems for quantum information processing in the recent years. One of the leading contenders is the negatively charged nitrogen-vacancy defect in diamond with visible emission but alternative solution in technologically mature host is an immediate quest for many applications in this field. It has been recently found that various polytypes of silicon carbide (SiC), that are standard semiconductors with wafer scale technology, can host nitrogen-vacancy defect (NV) that could be an alternative qubit candidate with emission in the near infrared region. However, it is much less known about this defect than its counterpart in diamond. The inequivalent sites within a polytype and the polytype variations offer a family of NV defects. However, there is an insufficient knowledge on the magneto-optical properties of these configurations. Here we carry out density functional theory calculations, in order to characterize the numerous forms of NV defects in the most common polytypes of SiC including 3C, 4H and 6H, and we also provide new experimental data in 4H SiC. Our calculations mediate the identification of individual NV qubits in SiC polytypes. In addition, we discuss the formation of NV defects in SiC with providing detailed ionization energies of NV defect in SiC which reveals the critical optical excitation energies for ionizing this qubits in SiC. Our calculations unravel the challenges to produce NV defects in SiC with a desirable spin bath.

arXiv comment11 pages, 10 figures

References in corpus (12)

• Quantum Computing
• The nitrogen-vacancy colour centre in diamond
• Quantum computing with defects
• Dynamic polarization of single nuclear spins by optical pumping of NV color centers in diamond at room temperature
• Polytype control of spin qubits in silicon carbide
• Ab initio study of the migration of intrinsic defects in 3C-SiC
• Electrically and mechanically tunable electron spins in silicon carbide color centers
• Photoelectrical detection of electron spin resonance of nitrogen-vacancy centres in diamond
• Isolated spin qubits in SiC with a high-fidelity infrared spin-to-photon interface
• Optical polarization of nuclear spins in silicon carbide
• Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide
• Theoretical model of the dynamic spin polarization of nuclei coupled to paramagnetic point defects in diamond and silicon carbide

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• Purcell enhancement of a single silicon carbide color center with coherent spin control
• Room temperature coherent manipulation of single-spin qubits in silicon carbide with a high readout contrast
• Coherent Manipulation with Resonant Excitation and Single Emitter Creation of Nitrogen Vacancy Centers in 4H Silicon Carbide
• Excitation properties of the divacancy in 4H-SiC
• Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
• Photoluminescence Lineshapes for Color Centers in Silicon Carbide from Density Functional Theory Calculations
• Electron nuclear interactions and electronic structure of spin 3/2 color centers in silicon carbide: A high-field pulse EPR and ENDOR study
• Fiber-integrated silicon carbide silicon vacancy-based magnetometer
• A QM/MM equation-of-motion coupled-cluster approach for predicting semiconductor color-center structure and emission frequencies
• Photoelectrical detection and characterization of divacancy and PL5-PL7 spins in silicon carbide
• Incorporation and control of defects with quantum functionality during sublimation growth of cubic silicon carbide
• First-principles study on structure and anisotropy of high N-atom density layer in 4H-SiC