Structural Evolution and Optical Tunability of Diamond-Like Semiconductors Li <sub>2</sub> Zn <sub> 1– <i>x</i> </sub> Cd <sub> <i>x</i> </sub> SnS <sub>4</sub> , Li <sub>2</sub> CdSn(S <sub> 1– <i>y</i> </sub> Se <sub> <i>y</i> </sub> ) <sub>4</sub> , and Li <sub>2</sub> ZnSn(S <sub> 1– <i>y</i> </sub> Se <sub> <i>y</i> </sub> ) <sub>4</sub>
Bibliographic record
Abstract
Lithium-containing chalcogenides with diamond-like structures are potential candidates for infrared nonlinear optical (NLO) materials because they provide high second harmonic generation (SHG) responses while maintaining large band gaps required for high laser-induced damage thresholds. To evaluate the effects of mixed cations and anions on these optical properties, the complete solid solutions Li 2 Zn 1– x Cd x SnS 4, Li 2 CdSn(S 1– y Se y ) 4, and Li 2 ZnSn(S 1– y Se y ) 4 were synthesized and structurally characterized by a combination of single-crystal X-ray diffraction and solid-state nuclear magnetic resonance spectroscopy. Li 2 Zn 1– x Cd x SnS 4 undergoes structural transitions from space group Pn to Pna 2 1 to Pmn 2 1 as Cd substitutes for Zn, associated with different arrangements of the metal atoms. Li 2 CdSn(S 1– y Se y ) 4 undergoes a structural transition from Pmn 2 1 to Pna 2 1 as Se substitutes for S. Li 2 ZnSn(S 1– y Se y ) 4 retains the Pn structure within its entire range. The band gaps are large and direct, remaining relatively constant at 3.0–3.3 eV in Li 2 Zn 1– x Cd x SnS 4 upon Cd substitution and decreasing to no lower than 2.0 eV in Li 2 CdSn(S 1– y Se y ) 4, and Li 2 ZnSn(S 1– y Se y ) 4 upon Se substitution. The majority of compounds evaluated show modest SHG responses (reaching a maximum of 0.4× AgGaS 2 ) and type-1 phase-matchable behavior at a laser wavelength of 2090 nm, but the trends are irregular. They melt congruently above 800 °C.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".