Theoretical study of the gas-phase decomposition of Pb[(C<sub>6</sub>H<sub>5</sub>)<sub>2</sub>PSSe]<sub>2</sub> single-source precursor for the chemical vapour deposition of binary and ternary lead chalcogenides
Bibliographic record
Abstract
A theoretical study of Pb(II) square planar thioselenophosphinate, Pb[(C6H5)2PSSe]2 precursor for the chemical vapour deposition process of preparing lead chalcogenides, has been carried out. The geometries of the species were optimized by employing the density functional theory. The transition states as well as the linked intermediates linking them were confirmed with frequency analyses. The density functional theory calculation (M06/LACVP*, gas) reveals that kinetically, the steps that lead to PbSe formation are more favourable than those that lead to PbS and ternary PbSexS1−x formation on both the singlet and the doublet potential energy surface. However, thermodynamically, the steps that lead to ternary PbSexS1−x formation are more favourable than those that lead to PbSe and PbS formation on the doublet potential energy surface. On the singlet potential energy surface, an alternative route leading to the formation of ternary PbSexS1−x is more favoured on both thermodynamic and kinetic grounds than those that lead to PbSe and PbS formation. The computational studies indicate that the decomposition of the complex in chemical vapour deposition may involve more than one step, and thus the formation of ternary PbSexS1−x is a result of thermodynamic and kinetic factors in controlling the material formed during the deposition process.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".