Tuning Thermal Transport in C3N Monolayers by Adding and Removing Carbon Atoms

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2018专题

	Tuning Thermal Transport in C3N Monolayers by Adding and Removing Carbon Atoms
	Zhu, Heyuan; Peng, Bo; Mortazavi, Bohayra; Zhang, Hao; Shao, Hezhu; Xu, Ke; Li, Jing; Ni, Gang; Rabczuk, Timon
刊名	PHYSICAL REVIEW APPLIED
	2018
卷号	10 期号:3
关键词	Nitrogenated Holey Graphene Electron Localization Phonon Transport Solid-state Conductivity 1st-principles Prediction Stability Crystals
英文摘要	Materials with tunable thermal conductivity play a critical role in advanced thermal management, including building and vehicle heating and cooling, solar energy harvesting, and energy storage. 2D materials provide a platform for controlling heat transport via surface modification. Using density functional theory and the Boltzmann transport equation for phonons, we demonstrate the ability to tune thermal conductivity in a 2D material C3N by adding and removing C atoms: (1) although C3N is even stiffer than graphene, its lattice thermal conductivity at 300 K is nearly ten times lower (482 W/mK); (2) by adding C atoms, the formation of a more complex dumbbell structure results in more tortuous paths for phonons, but counterintuitively, the room-temperature thermal conductivity increases; (3) by removing C atoms, the thermal conductivity at 300 K further reduces to 34 W/mK. Moreover, C3N shows much lower thermal conductivity than the dumbbell structures at low temperature but much higher thermal conductivity at high temperature, rendering C3N and its derivatives highly promising for various applications at ambient temperature. All these distinct behaviors are related to the localized out-of-plane phonon modes that rely on chemical bonding. Our work provides an intuitive understanding of how structure influences heat transport and demonstrates the possibility to control heat transport precisely via structural modification.
学科主题	Materials Science
语种	英语
公开日期	2018-12-04
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/17189]
专题	2018专题
推荐引用方式 GB/T 7714	Zhu, Heyuan,Peng, Bo,Mortazavi, Bohayra,et al. Tuning Thermal Transport in C3N Monolayers by Adding and Removing Carbon Atoms[J]. PHYSICAL REVIEW APPLIED,2018,10(3).
APA	Zhu, Heyuan.,Peng, Bo.,Mortazavi, Bohayra.,Zhang, Hao.,Shao, Hezhu.,...&Rabczuk, Timon.(2018).Tuning Thermal Transport in C3N Monolayers by Adding and Removing Carbon Atoms.PHYSICAL REVIEW APPLIED,10(3).
MLA	Zhu, Heyuan,et al."Tuning Thermal Transport in C3N Monolayers by Adding and Removing Carbon Atoms".PHYSICAL REVIEW APPLIED 10.3(2018).