First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides

doi:10.1103/PhysRevB.98.235426

	First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides
	Zhang JR(张俊荣); Wang BT(王保田); Liu, Peng-Fei, Bo, Tao, Xu, Juping, Yin, Wen, Zhang, Junrong, Wang, Fangwei, Eriksson, Olle; Wang, Bao-Tian; Liu, PF; Bo, T; Xu, JP; Yin, W; Zhang, JR; Wang, FW
刊名	PHYSICAL REVIEW B
	2018
卷号	98 期号:23 页码:235426
ISSN号	2469-9950
DOI	10.1103/PhysRevB.98.235426
文献子类	Article
英文摘要	Through first-principles calculations, we report on the phonon-limited transport properties of two-dimensional (2D) hexagonal MSe (M = Ge, Sn, and Pb) compounds, which can be seen as a new family of 2D group-IV selenides established by the isovalent substitutions of germanium and tellurium in layered Ge-4 Se-3 Te phase [Angew. Chem. Inter. Edit. 56 10204 (2017)]. We find that 2D PbSe exhibits low values of sound velocity (800-2030 m/s), large Gruneisen parameters (similar to 1.93), low-lying optical modes (similar to 20.02 cm(-1)), and strong optical-acoustic phonon coupling. These intrinsic properties mainly stem from strong phonon anharmonicity, which greatly suppress the phonon transport and therefore give rise to an ultralow thermal conductivity (similar to 0.26 W m(-1) K-1) for 2D PbSe at room temperature. Our studies may offer perspectives for applications of thermoelectricity and motivate further experimental efforts to synthesize MSe compounds.
电子版国际标准刊号	2469-9969
WOS关键词	DENSITY ; MONOLAYERS ; TRANSPORT ; SB
WOS研究方向	Materials Science ; Physics
语种	英语
WOS记录号	WOS:000454160800008
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/286911]
专题	高能物理研究所_东莞分部中国科学院高能物理研究所_中国散裂中子源
通讯作者	Wang BT(王保田)
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Zhang JR,Wang BT,Liu, Peng-Fei, Bo, Tao, Xu, Juping, Yin, Wen, Zhang, Junrong, Wang, Fangwei, Eriksson, Olle,et al. First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides[J]. PHYSICAL REVIEW B,2018,98(23):235426.
APA	张俊荣.,王保田.,Liu, Peng-Fei, Bo, Tao, Xu, Juping, Yin, Wen, Zhang, Junrong, Wang, Fangwei, Eriksson, Olle.,Wang, Bao-Tian.,Liu, PF.,...&殷雯.(2018).First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides.PHYSICAL REVIEW B,98(23),235426.
MLA	张俊荣,et al."First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides".PHYSICAL REVIEW B 98.23(2018):235426.