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High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity

Yi Xia1,*, Vinay I. Hegde1, Koushik Pal1, Xia Hua1, Dale Gaines1, Shane Patel1, Jiangang He1, Muratahan Aykol2, and Chris Wolverton1,†

  • 1Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA
  • 2Toyota Research Institute, Los Altos, California 94022, USA

  • *yimaverickxia@gmail.com
  • †c-wolverton@northwestern.edu
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Phys. Rev. X 10, 041029 – Published 10 November, 2020

DOI: https://doi.org/10.1103/PhysRevX.10.041029

Abstract

Thermal transport phenomena are ubiquitous and play a critical role in the performance of various microelectronic and energy-conversion devices. Binary rocksalt and zinc blende compounds, despite their rather simple crystal structures, exhibit an extraordinary range of lattice thermal conductivity (κL) spanning over 3 orders of magnitude. A comprehensive understanding of the underlying heat transfer mechanism through the development of microscopic theories is therefore of fundamental importance, yet it remains elusive because of the challenges arising from explicitly treating higher-order anharmonicity. Recent theoretical and experimental advances have revealed the essential role of quartic anharmonicity in suppressing heat transfer in zinc blende boron arsenide (BAs) with ultrahigh κL. However, critical questions concerning the general effects of higher-order anharmonicity in the broad classes and chemistries of binary solids are still unanswered. Using our recently developed high-throughput phonon framework based on first-principles density functional theory calculations, we systematically investigate the lattice dynamics and thermal transport properties of 37 binary compounds with rocksalt and zinc blende structures at room temperature, with a particular focus on unraveling the impacts of quartic anharmonicity on κL. Our advanced theoretical model for computing κL embraces current state-of-the-art methods, featuring a complete treatment of quartic anharmonicity for both phonon frequencies and lifetimes at finite temperatures, as well as contributions from off-diagonal terms in the heat-flux operator. We find the impacts of quartic anharmonicity on κL to be strikingly different in rocksalt and zinc blende compounds, owing to the countervailing effects on finite-temperature-induced shifts in phonon frequencies and scattering rates. By correlating κL with the phonon scattering phase space, we outline a qualitative but efficient route to assess the importance of four-phonon scattering from harmonic phonon calculations. Among notable examples, in zinc blende HgTe, we identify an unprecedented sixfold reduction in κL due to four-phonon scattering, which dominates over the three-phonon scattering in the acoustic region at room temperature. We also demonstrate a possible breakdown of the phonon gas model in rocksalt AgCl, wherein the phonon states are significantly broadened due to strong intrinsic anharmonicity, inducing off-diagonal contributions to κL comparable to the diagonal ones. The deep physical insights gained in this work can be used to guide the rational design of thermal management materials.

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Popular Summary

Heat conduction plays a critical role in the performance of microelectronic and energy-conversion devices. To meet the cooling demands of microprocessors and the efficiency of energy convertors, researchers are particularly interested in identifying semiconducting materials with extreme thermal conductivities. Surprisingly, these have been discovered in binary cubic compounds—materials composed of just two elements arranged in a simple cubic lattice. A comprehensive understanding of their underlying heat transfer mechanism is therefore of fundamental importance. Here, we compute the thermal transport properties of 37 binary cubic compounds.

In particular, we focus on two classes of binary cubic compounds—rocksalt and zinc blende compounds—and study how their thermal transport properties are affected by quartic anharmonicity, a fourth-order polynomial approximation to the potential energy of atomic vibrations. We find that including quartic anharmonicity always decreases the lattice thermal conductivity in zinc blendes but can either increase or decrease the conductivity in rocksalts. We also assess the importance of scattering events involving three and four phonons, the fundamental quanta of vibrations in a lattice. We show that four-phonon scattering is unprecedentedly strong in the zinc blende mercury telluride, and strong phonon scattering leads to a possible breakdown of the phonon gas model in the rocksalt silver chloride.

Our results pave the way for an in-depth understanding of heat transfer in a broad class of technologically important compounds, which may guide future engineering.

Article Text

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Phys. Rev. X 10, 041029– Published 10 November, 2020
  • Received 26 May 2020
  • Revised 21 August 2020
  • Accepted 21 September 2020
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