Electronic transport in titanium carbide MXenes from first principles
Bibliographic record
Abstract
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes: ${\mathrm{Ti}}_{3}{\mathrm{C}}_{2}, {\mathrm{Ti}}_{3}{\mathrm{C}}_{2}{\mathrm{F}}_{2}, {\mathrm{Ti}}_{3}{\mathrm{C}}_{2}{(\mathrm{OH})}_{2}$, and ${\mathrm{Ti}}_{2}{\mathrm{CF}}_{2}$. We study the effect of different surface terminations and monosheet thickness on the electrical conductivity, and show that the changes in conductivity can be explained by the squared velocity density of the electronic state, as well as their phonon scattering lifetime. We also compare the solution of the iterative Boltzmann transport equation (IBTE) to different linearized solutions, namely, the self-energy relaxation time approximation (SERTA) and the momentum relaxation time approximation (MRTA), and we show that the SERTA significantly underestimates the electrical conductivity while the MRTA yields results in better agreement with the IBTE. The computed monolayer conductivity at 300 K is in reasonable agreement with reported experimental measurements.
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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 | 0.001 |
| 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) | 0.003 | 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".