Pith Number

pith:MGELAFDS

pith:2026:MGELAFDSKTGT2JZH5KED4BGO4U

not attested not anchored not stored refs resolved

Correcting hybrid density functionals to model Y6 and other non-fullerene acceptors

Isabel Creed, Jarvist Moore Frost, Tim Rein, Tom Ward

Tuning range-separated hybrid functionals with short separation lengths accurately models Y6 excitons and solvatochromic shifts.

arxiv:2603.05379 v2 · 2026-03-05 · cond-mat.mtrl-sci

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Claims

C1strongest claim

We demonstrate that the extensive solvatochromic effects of Y6 are due, in part, to oscillator strength borrowing between the charge-transfer and Frenkel excitons. We provide an explanation for the short optimally-tuned range-separation parameter, based on the Penn model for the frequency dependent dielectric of a semiconductor.

C2weakest assumption

That the tuning procedure and Penn-model explanation derived for Y6 and its dimers will generalize reliably to other non-fullerene acceptors without additional material-specific adjustments or validation.

C3one line summary

Tuning range-separated hybrids for Y6 shows shorter range-separation parameters improve accuracy for non-fullerene acceptors, with solvatochromism partly from oscillator strength borrowing between charge-transfer and Frenkel excitons.

References

44 extracted · 44 resolved · 0 Pith anchors

[1] Yang, The original design principles of the y-series nonfullerene acceptors, from y1 to y6, ACS Nano 15, 18679–18682 (2021) 2021

[2] J. Yuan, Y. Zhang, L. Zhou, G. Zhang, H.-L. Yip, T.-K. Lau, X. Lu, C. Zhu, H. Peng, P. A. Johnson, M. Leclerc, Y. Cao, J. Ulanski, Y. Li, and Y. Zou, Single-junction organic solar cell with over 15% e 2019

[3] G. Han, T. Hu, and Y. Yi, Reducing the sin- glet−triplet energy gap by end‐group − stacking toward high‐eﬀiciency organic photovoltaics, Advanced Materi- als 32, 10.1002/adma.202000975 (2020) 2020 · doi:10.1002/adma.202000975

[4] M. B. Price, P. A. Hume, A. Ilina, I. Wagner, R. R. Tamming, K. E. Thorn, W. Jiao, A. Goldingay, P. J. Conaghan, G. Lakhwani, et al., Free charge photogenera- tion in a single component high photovolt 2022

[5] Y. Zhu, F. Zhao, W. Wang, Y. Li, S. Zhang, and Y. Lin, Exciton binding energy of non‐fullerene electron accep- tors, Advanced Energy and Sustainability Research 3, 10.1002/aesr.202100184 (2022) 2022 · doi:10.1002/aesr.202100184

Formal links

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Receipt and verification

First computed	2026-05-17T23:38:59.760745Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

6188b0147254cd3d2727ea883e04cee50df73827ba667263e36c5d6f0eb58631

Aliases

arxiv: 2603.05379 · arxiv_version: 2603.05379v2 · doi: 10.48550/arxiv.2603.05379 · pith_short_12: MGELAFDSKTGT · pith_short_16: MGELAFDSKTGT2JZH · pith_short_8: MGELAFDS

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/MGELAFDSKTGT2JZH5KED4BGO4U \
  | 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: 6188b0147254cd3d2727ea883e04cee50df73827ba667263e36c5d6f0eb58631

Canonical record JSON

{
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    "abstract_canon_sha256": "0c51deed2b06cbb1f9b7a973f366dadb8c35c8eab87252139df2cef06d99f725",
    "cross_cats_sorted": [],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-03-05T17:11:17Z",
    "title_canon_sha256": "035bfc42af9735bbe1b790a5e083ef19b4df65cffee890da3e393d265909d775"
  },
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  "source": {
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    "kind": "arxiv",
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}