First-Principles Calculations for Electrically Tunable Quantum Emitters in hBN

First-principles calculations demonstrate reversible tuning of single-photon emitters via a ferroelectric substrate. The dataset, published by Wilver A. Muriel in 2026, contains results for three carbon-related defects in hexagonal boron nitride. Polarization reversal of an In2Se3 substrate induces zero-phonon line shifts up to 0.3 eV and can switch the charge state of one defect.

Use Cases

• Modeling spectral tunability of quantum emitters based on the described zero-phonon line shifts up to 0.3 eV.
• Designing electrically switchable single-photon sources based on the polarization-dependent charge state switching of the VNCB defect.
• Simulating interface electrostatics for van der Waals heterostructures based on the hBN/In2Se3 system described.
• Benchmarking computational methods for defect properties in 2D materials using the provided first-principles calculation results.

Strengths

• Results are based on first-principles calculations, a rigorous computational method.
• Analysis covers three specific carbon-related defects (CBCN, C2CN, VNCB).
• Effects are described as robust to stacking variations in the heterostructure.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small at 172.5 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

First-principles calculations

Freshness

Last updated 2026-05-06 03:03:33; freshness should be verified.