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
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Bibliographic record
Abstract
A theoretical study of Pb(II) square planar thioselenophosphinate, Pb[(C 6 H 5 ) 2 PSSe] 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 PbSe x S 1− x formation on both the singlet and the doublet potential energy surface. However, thermodynamically, the steps that lead to ternary PbSe x S 1− 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 PbSe x S 1− 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 PbSe x S 1− x is a result of thermodynamic and kinetic factors in controlling the material formed during the deposition process.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
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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