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
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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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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 | 0.010 | 0.006 |
| Meta-epidemiology (narrow) | 0.005 | 0.008 |
| Meta-epidemiology (broad) | 0.003 | 0.008 |
| Bibliometrics | 0.002 | 0.005 |
| Science and technology studies | 0.005 | 0.007 |
| Scholarly communication | 0.005 | 0.007 |
| Open science | 0.011 | 0.010 |
| Research integrity | 0.006 | 0.007 |
| Insufficient payload (model declined to judge) | 0.270 | 0.010 |
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 it