pith:FKS7UD2S
Substitutional oxygen as the origin of the 3.5 eV luminescence in hexagonal boron nitride
Neutral oxygen substituting for nitrogen in hBN produces the 3.5 eV luminescence through hole capture and structural reconfiguration.
arxiv:2602.05253 v1 · 2026-02-05 · cond-mat.mtrl-sci
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Claims
Here, we demonstrate that this emission originates from hole capture by neutral oxygen substituting for nitrogen (ON). The transition mechanism is non-trivial, involving not only a change in charge state but also a substantial structural reconfiguration... The calculated emission energy (3.63 eV) and lineshape are in excellent agreement with experiment.
The density functional theory calculations accurately capture the large structural reconfiguration between charge states and the resulting emission energy without significant errors from functional choice, supercell size, or other approximations in defect modeling.
Substitutional oxygen replacing nitrogen (ON) in hBN produces the 3.5 eV luminescence via hole capture, with a calculated emission energy of 3.63 eV and lineshape matching experiment.
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Receipt and verification
| First computed | 2026-05-18T03:10:11.231279Z |
|---|---|
| Builder | pith-number-builder-2026-05-17-v1 |
| Signature | Pith Ed25519
(pith-v1-2026-05) · public key |
| Schema | pith-number/v1.0 |
Canonical hash
2aa5fa0f52974233057670d5a2bff197129d0f4dbe4d51f5eae72d08cc7a7b9d
Aliases
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Verify this Pith Number yourself
curl -sH 'Accept: application/ld+json' https://pith.science/pith/FKS7UD2SS5BDGBLWODK2FP7RS4 \
| jq -c '.canonical_record' \
| python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 2aa5fa0f52974233057670d5a2bff197129d0f4dbe4d51f5eae72d08cc7a7b9d
Canonical record JSON
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