Phonon thermal transport in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>β</mml:mi><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">N</mml:mi><mml:mi>X</mml:mi><mml:mspace width="0.16em"/><mml:mo>(</mml:mo><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">P</mml:mi><mml:mo>,</mml:mo><mml:mspace width="0.16em"/><mml:mi>As</mml:mi><mml:mo>,</mml:mo><mml:mspace width="0.16em"/><mml:mi>Sb</mml:mi></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:math> monolayers: A first-principles study of the interplay between harmonic and anharmonic phonon properties
Bibliographic record
Abstract
The investigation of the thermal properties of recently emerged two-dimensional materials is a necessary step towards fulfilling their potential applications in nanoelectronics devices. In this study, the thermal conductivities $\mathrm{of}\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{N}X\phantom{\rule{0.16em}{0ex}}(X=\mathrm{P},\phantom{\rule{0.16em}{0ex}}\mathrm{As},\phantom{\rule{0.16em}{0ex}}\mathrm{Sb})$ monolayers are investigated using a first-principles density-functional theory approach based on the full solution of the linearized Peierls-Boltzmann transport equation. The results show that the room-temperature thermal conductivities of $\ensuremath{\beta}$-NP, $\ensuremath{\beta}$-NAs, and $\ensuremath{\beta}$-NSb are about 1.1, 5.5, and 34.0 times higher than those of their single-element $\ensuremath{\beta}$-P, $\ensuremath{\beta}$-As, and $\ensuremath{\beta}$-Sb monolayers, respectively. The phonon transport analysis reveals that higher phonon group velocities, as well as higher phonon lifetimes, are responsible for such an enhancement in the lattice thermal conductivities of $\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{N}X$ binary compounds compared to their single-element group-VA monolayers. We found that $\ensuremath{\beta}$-NP has the minimum thermal conductivity among $\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{N}X$ monolayers, while it has the minimum average atomic mass, which is in contrast with the common assumption that lower-mass systems exhibit higher thermal conductivities. This work demonstrates the tradeoff between harmonic and anharmonic phonon properties in determining the variation of the thermal conductivity among $\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{N}X$ monolayers. The higher anharmonicity in $\ensuremath{\beta}$-NP is found to be responsible for the lower thermal conductivity of this monolayer.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.002 | 0.003 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.003 |
| Insufficient payload (model declined to judge) | 0.219 | 0.061 |
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".