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 M 3 C 2 O 2 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 Ti 2 YC 2 O 2 , Y 2 TiC 2 O 2 , Sc 2 YC 2 O 2 , and Y 2 ScC 2 O 2 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 Y 2 TiC 2 O 2 and Sc 2 YC 2 O 2 were found to be enhanced due to the increased squared band velocity, density of state, and low Seebeck coefficient compared to Ti 2 YC 2 O 2 and Y 2 ScC 2 O 2 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 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 | 0.000 |
| 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) | 0.001 | 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 teacher head, 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".