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 distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.016 | 0.008 |
| Meta-epidemiology (narrow) | 0.026 | 0.030 |
| Meta-epidemiology (broad) | 0.026 | 0.011 |
| Bibliometrics | 0.008 | 0.016 |
| Science and technology studies | 0.007 | 0.016 |
| Scholarly communication | 0.006 | 0.014 |
| Open science | 0.015 | 0.013 |
| Research integrity | 0.019 | 0.019 |
| Insufficient payload (model declined to judge) | 0.000 | 0.002 |
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; both teacher heads agree on what is shown here.
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".