Resonant bonding leads to low lattice thermal conductivity

被引：584

作者：

Lee, Sangyeop ^{[1
]}

Esfarjani, Keivan ^{[2
,3
]}

Luo, Tengfei ^{[4
]}

Zhou, Jiawei ^{[1
]}

Tian, Zhiting ^{[1
]}

Chen, Gang ^{[1
]}

机构：

[1] MIT, Dept Mech Engn, Cambridge, MA 02139 USA

[2] Rutgers State Univ, Dept Mech & Aerosp Engn, New Brunswick, NJ 08901 USA

[3] Rutgers State Univ, IAMDN, Piscataway, NJ 08854 USA

[4] Univ Notre Dame, Dept Aerosp & Mech Engn, Notre Dame, IN 46556 USA

来源：

NATURE COMMUNICATIONS | 2014年 / 5卷

关键词：

ELECTRONIC-STRUCTURE; PHONON-DISPERSION; CRYSTAL DYNAMICS; PERFORMANCE; SEMICONDUCTORS; TELLURIDE;

D O I：

10.1038/ncomms4525

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Understanding the lattice dynamics and low thermal conductivities of IV-VI, V-2-VI3 and V materials is critical to the development of better thermoelectric and phase-change materials. Here we provide a link between chemical bonding and low thermal conductivity. Our first-principles calculations reveal that long-ranged interaction along the /100S direction of the rocksalt structure exist in lead chalcogenides, SnTe, Bi2Te3, Bi and Sb due to the resonant bonding that is common to all of them. This long-ranged interaction in lead chalcogenides and SnTe cause optical phonon softening, strong anharmonic scattering and large phase space for three-phonon scattering processes, which explain why rocksalt IV-VI compounds have much lower thermal conductivities than zincblende III-V compounds. The new insights on the relationship between resonant bonding and low thermal conductivity will help in the development of better thermoelectric and phase change materials.

引用

页数：8

共 52 条

[1] Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe [J].