pith:HZPPWQUQ
Structural, electronic, and optical properties of hexagonal GeSn from density functional theory
2H-Ge1-xSnx alloys keep a direct bandgap at the Gamma point for all dilute tin levels, with strong bowing and giant polarization anisotropy.
arxiv:2605.13166 v1 · 2026-05-13 · cond-mat.mtrl-sci
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Claims
We show that 2H-Ge_{1-x}Sn_{x} maintains a direct bandgap at the Γ point across the studied composition range, exhibiting a strong bandgap bowing that shifts the fundamental absorption edge into the mid-infrared. Evaluation of the optical transition matrix elements reveals a giant polarization anisotropy dictated by spin-orbit coupling.
The assumption that standard density functional theory functionals and 48-atom special quasirandom structure supercells accurately capture the bandgap bowing, optical matrix elements, and disorder effects in the random alloy without significant errors from the chosen exchange-correlation approximation.
Hexagonal Ge1-xSnx alloys maintain a direct bandgap at Gamma with strong bowing and robust polarization anisotropy in the dilute Sn regime.
References
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| First computed | 2026-05-18T03:08:56.715366Z |
|---|---|
| Builder | pith-number-builder-2026-05-17-v1 |
| Signature | Pith Ed25519
(pith-v1-2026-05) · public key |
| Schema | pith-number/v1.0 |
Canonical hash
3e5efb4290048b20daf24b55b25d198728ac55ef0d04db539b11781a7425d07a
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curl -sH 'Accept: application/ld+json' https://pith.science/pith/HZPPWQUQASFSBWXSJNK3EXIZQ4 \
| jq -c '.canonical_record' \
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Canonical record JSON
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