A DFT Study of Polyethylene Chain Deformation and Copper Surface Oxidation Effects on Charge Injection Barriers at Cu-PE Interfaces
Bibliographic record
Abstract
Chemical and physical defects (impurities and deformations, respectively) at the metal/polymer hetero-structures play a vital role in the charge injection process at the metal/polymer interface. The objective of the present work is to study the effect of polyethylene chain deformation and copper surface oxidation on the barriers to charge injection at the Cu(111)/PE(001)interface. The chain deformation in polyethylene is represented by lamella structure, in addition, copper surface oxidation appears using oxygen adatom impurities. The electronic properties of these structures are studied using density functional theory as a computational quantum mechanical method. The computations concluded that lamella and oxygen adatom defects produce the deepest trap states for holes 0.6 eV and electrons 0.77 eV, respectively. Additionally, this work concludes that the studied defects cannot explain the barrier to injection of 1 eV at the copper/polyethylene interfaces alone.
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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 | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".