High thermoelectric performance in BaAgYTe3 via low lattice thermal conductivity induced by bonding heterogeneity

Koushik Pal*, Yi Xia, Jiangang He, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

47 Scopus citations

Abstract

Solid-state technology based on thermoelectric (TE) materials enables the conversion of heat into electricity offering an environmentally friendly solution to energy conservation. Here, we use density functional theory calculations to show that BaAgYTe3, a layered semiconductor, exhibits low lattice thermal conductivity (κl) and a high thermoelectric figure of merit. Our calculations reveal that the presence of bonding inhomogeneity, resulting from the coexisting rigid and fluctuating sublattices, favorably helps in both the electronic and phonon transports. We show that low κl in this compound mainly originates from (a) the small group velocities of the acoustic modes, (b) quasilocalized low-frequency optical phonons that give rise to multiple scattering channels, and (c) strong lattice anharmonicity. While the calculations of the atomic displacement parameters and bonding analysis reveal relatively weaker bonding of Ag atoms and establish the heterogeneity in the chemical bonding, the strong anharmonicity is manifested in the large mode Gruneisen parameters. Thus, our work provides a theoretical prediction that warrants experimental verification and should encourage further exploration of potential TE materials in the same crystal family.

Original languageEnglish (US)
Article number085402
JournalPhysical Review Materials
Volume3
Issue number8
DOIs
StatePublished - Aug 12 2019

Funding

K.P. and C.W. acknowledge support from the US Department of Energy under Contract No. DE-SC0015106. Y.X. acknowledges support from the Toyota Research Institute through the Accelerated Materials Design and Discovery program. J.H. acknowledges support from the Center for Hierarchical Materials Design (CHiMaD) and from the US Department of Commerce, National Institute of Standards and Technology, under Award No. 70NANB14H012. We acknowledge computational resources provided by the (a) National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231, and (b) the Quest high performance computing facility at Northwestern University, which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology. K.P. and C.W. acknowledge support from the US Department of Energy under Contract No. DE-SC0015106. Y.X. acknowledges support from the Toyota Research Institute through the Accelerated Materials Design and Discovery program. J.H. acknowledges support from the Center for Hierarchical Materials Design (CHiMaD) and from the US Department of Commerce, National Institute of Standards and Technology, under Award No. 70NANB14H012. We acknowledge computational resources provided by the (a) National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231, and (b) the Quest high performance computing facility at Northwestern University, which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology.

ASJC Scopus subject areas

  • General Materials Science
  • Physics and Astronomy (miscellaneous)

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