Structure and Optical Properties of Li<sub><i>x</i></sub>Ag<sub>1–<i>x</i></sub>GaSe<sub>2</sub> and Li<sub><i>x</i></sub>Ag<sub>1–<i>x</i></sub>InSe<sub>2</sub>
Bibliographic record
Abstract
Complete substitution of Li atoms for Ag atoms in AgGaSe 2 and AgInSe 2 was achieved, resulting in the solid solutions Li x Ag 1– x GaSe 2 and Li x Ag 1– x InSe 2 . The detailed crystal structures were determined by single-crystal X-ray diffraction and solid-state 7 Li nuclear magnetic resonance spectroscopy, which confirm that Li atoms occupy unique sites and disorder only with Ag atoms. The tetragonal CuFeS 2 -type structure (space group I 4̅2 d ) was retained within the entirety of the Ga-containing solid solution Li x Ag 1– x GaSe 2, which is noteworthy because the end-member LiGaSe 2 normally adopts the orthorhombic β-NaFeO 2 -type structure (space group Pna 2 1 ). These structures are closely related, being superstructures of the cubic sphalerite and hexagonal wurtzite prototypes adopted by diamond-like semiconductors. For the In-containing solid solution Li x Ag 1– x InSe 2, the structure transforms from the tetragonal to orthorhombic forms as the Li content increases past x = 0.50. The optical band gaps increase gradually with higher Li content, from 1.8 to 3.4 eV in Li x Ag 1– x GaSe 2 and from 1.2 to 2.5 eV in Li x Ag 1– x InSe 2, enabling control to desired values, while the second harmonic generation responses become stronger or are similar to those of benchmark infrared nonlinear optical materials such as AgGaS 2 . All members of these solid solutions remain congruently melting at accessible temperatures between 800 and 900 °C. Electronic structure calculations support the linear trends seen in the optical band gaps and confirm the mostly ionic character present in Li–Se bonds, in contrast to the more covalent character in Ga–Se or In–Se bonds.
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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) | 0.002 | 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".