Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects

Ortiz, Brenden R.; Peng, Wanyue; Gomes, Lídia C.; Gorai, Prashun; Zhu, Taishan; Smiadak, David M.; Snyder, G. Jeffrey; Stevanović, Vladan; Ertekin, Elif; Zevalkink, Alexandra; Toberer, Eric S.

doi:10.1021/acs.chemmater.8b00890

Title: Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects

Journal Article · Wed May 02 00:00:00 EDT 2018 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.8b00890· OSTI ID:1439626

^[1]; Peng, Wanyue ^[2]; Gomes, Lídia C. ^[3]; Gorai, Prashun ^[4];

^[5]; Smiadak, David M. ^[2]; Snyder, G. Jeffrey ^[6]; Stevanović, Vladan ^[4];

^[5];

^[2]; Toberer, Eric S. ^[4]

Colorado School of Mines, Golden, CO (United States)
Michigan State Univ., East Lansing, MI (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States); National Center for Supercomputing Applications, Urbana, IL (United States)
Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States)
Northwestern Univ., Evanston, IL (United States)

In the work reported herein, we discover anomalously low lattice thermal conductivity (<0.25 W/mK at 300 °C) in the Hg-containing quaternary diamond-like semiconductors within the Cu₂II_BIVTe₄ (II_B: Zn, Cd, Hg) (IV: Si, Ge, Sn) set of compositions. Using high-temperature X-ray diffraction, resonant ultrasound spectroscopy, and transport properties, we uncover the critical role of the antisite defects Hg_Cu and Cu_Hg on phonon transport within the Hg-containing systems. Despite the differences in chemistry between Hg and Cu, the high concentration of these antisite defects emerges from the energetic proximity of the kesterite and stannite cation motifs. Our phonon calculations reveal that heavier group II_B elements not only introduce low-lying optical modes, but the subsequent antisite defects also possess unusually strong point defect phonon scattering power. The scattering strength stems from the fundamentally different vibrational modes supported by the constituent elements (e.g., Hg and Cu). Despite the significant impact on the thermal properties, antisite defects do not negatively impact the mobility (>50 cm²/(Vs) at 300 °C) in Hg-containing systems, leading to predicted zT > 1.5 in Cu₂HgGeTe₄ and Cu₂HgSnTe₄ under optimized doping. In addition to introducing a potentially new p-type thermoelectric material, this work provides (1) a strategy to use the proximity of phase transitions to increase point defect phonon scattering, and (2) a means to quantify the power of a given point defect through inexpensive phonon calculations.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Science Foundation (NSF); Research Corporation for Scientific Advancement; National Center for Supercomputing Applications; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 1334713; 1729594; 1729487; 1729149; 1709158; AC02-06CH11357

OSTI ID:: 1439626

Journal Information:: Chemistry of Materials, Vol. 30, Issue 10; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 22 works

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