Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment

Isaacs, Eric B.; Lu, Grace M.; Wolverton, Christopher

doi:10.1021/acs.jpclett.0c01077

Title: Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment

Journal Article · Tue Jun 23 00:00:00 EDT 2020 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.0c01077· OSTI ID:1777411

^[1]; Lu, Grace M. ^[2];

^[1]

Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States); Univ. of Illinois at Urbana-Champaign, IL (United States)

The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient thermoelectric energy conversion. By exploiting an empirical relationship between lattice thermal conductivity, κ_L, and the bond angles of pnictogen group LP cation coordination environments, we develop an inverse design strategy based on a materials database screening to identify chalcogenide materials with ultralow κ_L for thermoelectrics. Screening the ~635 000 real and hypothetical inorganic crystals of the Open Quantum Materials Database based on the constituent elements, nominal electron counting, LP cation coordination environment, and synthesizability, we identify 189 compounds expected to exhibit ultralow κ_L. As a validation, we explicitly compute the lattice dynamical properties of two of the compounds (Cu₂AgBiPbS₄ and MnTl₂As₂S₅) using first-principles calculations and successfully find both achieve ultralow κ_L values at room temperature of ~0.3-0.4 W/(m·K) corresponding to the amorphous limit. Furthermore, our data-driven approach provides promising candidates for thermoelectric materials and opens new avenues for the design of phononic properties of materials.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014520; AC02-05CH11231; ACI-1548562

OSTI ID:: 1777411

Journal Information:: Journal of Physical Chemistry Letters, Vol. 11, Issue 14; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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