Computationally guided experimental validation of divacancy defect formation in 4H-SiC

Kimura, Taishi; Ahn, Jonghoon; Delegan, Nazar; Dibos, Alan; Zhang, Jiefei; Pingault, Benjamin; Zhang, Cunzhi; Galli, Giulia; Awschalom, David; Heremans, F. Joseph

doi:10.1063/5.0255575

Computationally guided experimental validation of divacancy defect formation in 4H-SiC

Journal Article · Wed Apr 23 00:00:00 EDT 2025 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0255575· OSTI ID:2562222

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Univ. of Michigan, Ann Arbor, MI (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States)
Univ. of Chicago, IL (United States)

Recent research into solid-state qubits for quantum information science has focused on optically addressable spin defects such as the negatively charged nitrogen-vacancy center in diamond and the neutrally charged divacancy (VV) in 4H-SiC as scalable quantum sensors and networking qubits. Within this context, direct investigations of the structural origin and defect formation dynamics of a sub-set of the VV center in 4H-SiC remain lacking. Here, we take a systematic experimental approach guided by predictions from first-principles simulations to gain a thorough mechanistic understanding of the VV defect formation and control in 4H-SiC. We study the effect of annealing time and temperature on VV formation in high-purity semi-insulating 4H-SiC samples following electron irradiation. Three different temperatures (1123, 1273, and 1473 K) and annealing duration (from 0.5 to 72 h) are chosen to explore VV formation in different regions. We find that samples annealed at 1273 K give the highest VV-related photoluminescence (PL) intensities, in agreement with the prediction from first-principles calculations. Furthermore, the logarithmic dependence of VV-related PL intensities on the annealing duration at 1273 K indicates that 1273 K provides sufficient thermal energy for silicon vacancy migration but not for VV migration. Together, these results suggest that efficient VV formation occurs above the V_Si migration temperature and below the VV migration threshold.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2562222

Alternate ID(s):: OSTI ID: 2574930

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 16 Vol. 126; ISSN 1077-3118; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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