The Role of Zn in Chalcopyrite CuFeS<sub>2</sub>: Enhanced Thermoelectric Properties of Cu<sub>1–</sub><i><sub>x</sub></i>Zn<i><sub>x</sub></i>FeS<sub>2</sub> with In Situ Nanoprecipitates
Bibliographic record
Abstract
Chalcopyrite (CuFeS2) is a widespread natural mineral, composed of earth‐abundant and nontoxic elements. It has been considered a promising n‐type material for thermoelectric applications. In this work, a series of Zn‐doped Cu1–xZnxFeS2 (x = 0–0.1) compounds are synthesized by vacuum melting combined with the plasma activated sintering process. The role of Zn in the chalcopyrite and its different effects on thermoelectric properties, depending on its concentration and location in the crystal lattice, are discussed. It is found that Zn is an effective donor which increases the carrier concentration and improves the thermoelectric properties of CuFeS2. When the content of Zn exceeds the solubility limit, Zn partially enters the Cu sites and forms in situ ZnS nanophase. This, in turn, shifts the balance between the anion and cation species which is re‐established by the formation of antisite Fe/Cu defects. Beyond maintaining charge neutrality of the structure, such antisite defects relieve the lattice strain in the matrix and increase the solubility of Zn further. The highest ZT value of 0.26 is achieved at 630 K for Cu0.92Zn0.08FeS2, which represents an enhancement of about 80% over that of the pristine CuFeS2 sample.
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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) | 0.000 | 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".