Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

He, Jiangang; Xia, Yi; Lin, Wenwen; Pal, Koushik; Zhu, Yizhou; Kanatzidis, Mercouri G.; Wolverton, Chris

doi:10.1002/adfm.202108532

Title: Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Journal Article · 16 December 2021 · Advanced Functional Materials

DOI: https://doi.org/10.1002/adfm.202108532 · OSTI ID:1976180

^[1]; Xia, Yi ^[2]; Lin, Wenwen ^[3]; Pal, Koushik ^[2]; Zhu, Yizhou ^[2]; Kanatzidis, Mercouri G. ^[2]; Wolverton, Chris ^[2]

Northwestern University, Evanston, IL (United States); OSTI
Northwestern University, Evanston, IL (United States)
Northwestern University, Evanston, IL (United States); Chinese Academy of Sciences (CAS), Ningbo (China)

Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and chemical bonding are known to play vital roles in shaping heat transfer behavior, material design approaches of lowering lattice thermal conductivity using chemical bonding principles are uncommon. In this work, an effective strategy of weakening interatomic interactions and therefore suppressing lattice thermal conductivity based on chemical bonding principles is presented and a high-efficiency approach of discovering low κ_L materials by screening the local coordination environments of crystalline compounds is developed. The resulting first-principles calculations uncover 30 hitherto unexplored compounds with (ultra)low lattice thermal conductivities from 13 prototype crystal structures contained in the Inorganic Crystal Structure Database. Furthermore, an approach of rationally designing high-performance thermoelectrics is demonstrated by additionally incorporating cations with stereochemically active lone-pair electrons. Here these results not only provide atomic-level insights into the physical origin of the low lattice thermal conductivity in a large family of copper/silver-based compounds but also offer an efficient approach to discover and design materials with targeted thermal transport properties.

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Research Organization:: Northwestern University, Evanston, IL (United States); University of California, Oakland, CA (United States)

Sponsoring Organization:: National Institute of Standards and Technology (NIST); National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0014520

OSTI ID:: 1976180

Journal Information:: Advanced Functional Materials, Journal Name: Advanced Functional Materials Journal Issue: 14 Vol. 32; ISSN 1616-301X

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

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