Low lattice thermal conductivity of hydride-based cubic antiperovskites A3HB (a = Li, Na; B = S, se, Te) with higher-order anharmonicity correction

被引：12

作者：

Xiao, Yanan ^{[1
]}

Sui, Pengfei ^{[1
]}

Zhao, Yinchang ^{[1
]}

Ni, Jun ^{[2
]}

Meng, Sheng ^{[3
,4
,5
]}

Dai, Zhenhong ^{[1
]}

机构：

[1] Yantai Univ, Dept Phys, Yantai 264005, Peoples R China

[2] Tsinghua Univ, Dept Phys, Beijing, Peoples R China

[3] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing, Peoples R China

[4] Chinese Acad Sci, Inst Phys, Beijing, Peoples R China

[5] Collaborat Innovat Ctr Quantum Matter, Beijing, Peoples R China

来源：

INTERNATIONAL JOURNAL OF ENERGY RESEARCH | 2022年 / 46卷 / 10期

基金：

中国国家自然科学基金;

关键词：

first-principles calculation; higher order anharmonicity; lattice thermal transport; thermal transport characteristics; PHONONS; ENERGY; SEMICONDUCTORS; SCATTERING; CRYSTAL;

D O I：

10.1002/er.8088

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

Quartic anharmonicity is of vital significance in accurately determining thermal conductivity (kappa(L)). Here, using first-principles calculation method combined with Boltzmann transport equation (BTE), compressive sensing techniques and self-consistent phonon (SCP) theory, we investigate the heat transport properties of five hydride-based cubic antiperovskites A(3)HB (A = Li, Na; B = S, Se, Te) with the inclusion of scattering rates and phonon frequency shifts induced by quartic anharmonicity, which do not contain orthorhombic Na3HS. It is worth noting that only the values of kappa(L) obtained by SCP theory are valid for Li3HS and Na3HS, because there is imaginary frequency in HA phonon mode, which makes the conventional calculation of BTE invalid. We also find that quartic anharmonicity is important to capture the reasonable temperature dependence of the kappa(L), while only taking phonon frequency shifts (4 ph scattering processes) into account will result in weaker (stronger) temperature dependence. The calculated kappa(L) based SCP theory exhibits a remarkably low value at 300 K, which indicates that the cubic antiperovskites A(3)HB (A = Li, Na; B = S, Se, Te) are potential thermoelectric materials.

引用

页码：13687 / 13697

页数：11