Thermal and electrical transport conductivities of novel ordered double two-dimensional MXenes via density functional theory
Bibliographic record
Abstract
In this paper, we examined the effects of transition metal replacement and ordering in 2D M3C2O2 MXene on the electronic structure and thermal and electrical conductivities using the density functional theory and also Boltzmann’s transport theory within the constant relaxation time approximation. We derived the following oxygen-functionalized ordered double-metal MXenes Ti2YC2O2, Y2TiC2O2, Sc2YC2O2, and Y2ScC2O2 through the surface and sub-layer tuning. The results revealed that the ordered MXenes give rise to different electronic structure and transport properties. The electronic thermal conductivities obtained in terms of the relaxation time increase with increase in absolute temperature, while the electrical conductivities decrease with increase in temperature. The respective transport properties of Y2TiC2O2 and Sc2YC2O2 were found to be enhanced due to the increased squared band velocity, density of state, and low Seebeck coefficient compared to Ti2YC2O2 and Y2ScC2O2 MXenes. Generally, the MXene materials investigated in this work were found to possess metallic properties with the existence of energy overlap around the Fermi level. The computed formation energies support chemical stability in all the materials.
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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 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".