Ab initio study of the electronic and structural properties of CsSnI3 perovskite
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Bibliographic record
Abstract
The CsSnI3 crystal belongs to an interesting class of semiconducting perovskite which is currently used in thin-film field-effect transistor made of organics-inorganics hybrid compounds. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials and the ease of processing of organic materials. In spite of the growing attention of this new material, very little is known about the electronic and structural properties of the inorganic part of this compounds. The CsSnI3 is known to adopt 3 crystalline phases depending on the temperature: cubic (α-phase, Tα > 426K), tetragonal (β-phase, 351K < Tβ ≤ 426K) and orthorhombic (γ-phase, Tγ ≤ 351K). We have calculated the electronic properties for these 3 phases within the frame work of density functional theory where a generalized gradient approximation was used to represent the exchange and correlation energy of the electrons. The calculations of the band structures show an increase of the band gap as the symmetry of the structure is reduced from the α to γ phases. All the calculations were carry out using the Abinit code and details of these calculations will be presented.
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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 | 0.000 | 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 it