Giant thermal conductivity and strain thermal response of nitrogen substituted diamane: a machine-learning-based prediction

Wang, Biao1,2; Huang, Zhenqiao3,4,5; Xu, Xingchun1; Fan, Saifei1,2; Zhao, Kunlong1; Zhu, Jiaqi1,2

2024-07-01

10.1039/d4nr01834f

NANOSCALE   影响因子和分区

2040-3364

2040-3372

["With the ongoing trend of seeking miniaturization and enhanced performance for electronic devices, effective thermal management has emerged as a critical concern. The discovery and investigation of high thermal conductivity (kappa) materials have proved to be pivotal in addressing this challenge. This study aims to explore the distinctive properties and potential applications of nitrogen substituted diamane (NCCN), a two-dimensional material with a diamond-like structure composed of carbon and nitrogen atoms. This work systematically delves into NCCN's thermal, mechanical, and electrical properties. It is predicted that NCCN exhibits an exceptional kappa, similar to 2288 W m-1 K-1, at room temperature (300 K) by combining the machine-learning interatomic potential method and the phonon Boltzmann transport equation, surpassing that of H-diamane and rivaling that of diamond, and an impressive electronic band gap of similar to 4.47 eV (PBE). For mechanical properties, the stress-strain relationship reveals that NCCN exhibits isotropic elastic properties and anisotropic tensile strengths. Additionally, the variations in NCCN's kappa and electronic energy band structure under different strains underscore its substantial potential in the field of thermoelectric applications.","With the ongoing trend of seeking miniaturization and enhanced performance for electronic devices, effective thermal management has emerged as a critical concern."]

SCI ; EI

英语

其他

National Key R&D Program of China[2020YFA0709700]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied

WOS:001271116900001

ROYAL SOC CHEMISTRY

Web of Science

1.Harbin Inst Technol, Natl Key Lab Sci & Technol Adv Composites Special, Harbin 150080, Peoples R China
2.Harbin Inst Technol, Zhengzhou Res Inst, Zhengzhou 450000, Peoples R China
3.Hong Kong Univ Sci & Technol, Dept Phys, Clear Water Bay, Hong Kong 999077, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
5.Southern Univ Sci & Technol, Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China

Wang, Biao,Huang, Zhenqiao,Xu, Xingchun,et al. Giant thermal conductivity and strain thermal response of nitrogen substituted diamane: a machine-learning-based prediction[J]. NANOSCALE,2024.

Wang, Biao,Huang, Zhenqiao,Xu, Xingchun,Fan, Saifei,Zhao, Kunlong,&Zhu, Jiaqi.(2024).Giant thermal conductivity and strain thermal response of nitrogen substituted diamane: a machine-learning-based prediction.NANOSCALE.

Wang, Biao,et al."Giant thermal conductivity and strain thermal response of nitrogen substituted diamane: a machine-learning-based prediction".NANOSCALE (2024).