Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes
The merging of pore designs is a potential strategy for achieving ultra-low lattice thermal conductivity (<i>κ</i>), for which phonon anharmonicity and size effect are indispensable for discovering novel functional materials in thermal applications. In this study, monolayer holey graphyn...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-04-01
|
| Series: | Inorganics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2304-6740/13/4/128 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | The merging of pore designs is a potential strategy for achieving ultra-low lattice thermal conductivity (<i>κ</i>), for which phonon anharmonicity and size effect are indispensable for discovering novel functional materials in thermal applications. In this study, monolayer holey graphyne (HGY) and boron nitride holey graphyne (BN-HGY) were examined for their phonon thermal transport properties through first-principles calculation and phonon Boltzmann function. HGY exhibits an intrinsic lattice thermal conductivity (κ) of 38.01 W/mK at room temperature, which exceeds BN-HGY’s 24.30 W/mK but is much lower than 3550 W/mK for BTE graphene. The phonon–phonon scattering behavior of BN-HGY is obviously increased compared to HGY due to the enhancement of anharmonicity, which leads to a shorter phonon lifetime and lower <i>κ</i>. Additionally, at room temperature, the representative mean free path (rMFP) of BN-HGY is substantially higher than that of HGY, and the <i>κ</i> of BN-HGY decreases faster at a larger rMFP (within a unit nm). This work will be constructive to further the application of HGY and BN-HGY as thermal management materials. |
|---|---|
| ISSN: | 2304-6740 |