First-principles calculations and experimental studies of: XYZ 2 thermoelectric compounds: Detailed analysis of van der Waals interactions

Pöhls, Jan-Hendrik; Luo, Zhe; Aydemir, Umut; Sun, Jon-Paul; Hao, Shiqiang; He, Jiangang; Hill, Ian G.; Hautier, Geoffroy; Jain, Anubhav; Zeng, Xiaoqin; Wolverton, Chris; Snyder, G. Jeffrey; Zhu, H; White, Mary Anne

doi:10.1039/c8ta06470a

Title: First-principles calculations and experimental studies of: XYZ 2 thermoelectric compounds: Detailed analysis of van der Waals interactions

Journal Article · Tue Oct 02 00:00:00 EDT 2018 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c8ta06470a· OSTI ID:1656468

Pöhls, Jan-Hendrik ^[1]; Luo, Zhe ^[2]; Aydemir, Umut ^[3]; Sun, Jon-Paul ^[4]; Hao, Shiqiang ^[5]; He, Jiangang ^[5]; Hill, Ian G. ^[6]; Hautier, Geoffroy ^[7]; Jain, Anubhav ^[8]; Zeng, Xiaoqin ^[9]; Wolverton, Chris ^[5]; Snyder, G. Jeffrey ^[5]; Zhu, H ^[10]; White, Mary Anne ^[6]

Dalhousie Univ., Halifax, NS (Canada)
Shanghai Jiao Tong Univ. (China). National Engineering Research Center of Light Alloy Net Forming; Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States); Koc Univ., Istanbul (Turkey)
Dalhousie Univ., Halifax, NS (Canada); Duke Univ., Durham, NC (United States)
Northwestern Univ., Evanston, IL (United States)
Dalhousie Univ., Halifax, NS (Canada); Dalhousie Univ., Halifax, NS (Canada). Clean Technologies Research Inst.
Univ. Catholique de Louvain, Louvain-la-Beuve (Belgium). Inst. of Condensed Matter and Nanosciences (IMCN)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
Shanghai Jiao Tong Univ. (China). National Engineering Research Center of Light Alloy Net Forming
Shanghai Jiao Tong Univ. (China). State Key Lab. of Metal Matrix Composite; Shanghai Jiao Tong Univ. (China). Univ. of Michigan - Shanghai Jiao Tong Univ. Joint Inst.

First-principles calculations can accelerate the search for novel high-performance thermoelectric materials. However, the prediction of the thermoelectric properties is strongly dependent on the approximations used for the calculations. Here, thermoelectric properties were calculated with different computational approximations (i.e., PBE-GGA, HSE06, spin–orbit coupling and DFT-D3) for three layered XYZ₂ compounds (TmAgTe₂, YAgTe₂, and YCuTe₂). In addition to the computations, the structural, electrical and thermal properties of these compounds were measured experimentally and compared to the computations. Furthermore, an enhanced prediction of the crystal structure and heat capacity was achieved with the inclusion of van der Waals interactions due to more accurate modeling of the interatomic forces. In particular, a large shift of the acoustic phonons and low-frequency optical phonons to lower frequencies was observed from the dispersion-optimized structure. From the phonon dispersion curves of these compounds, the ultralow thermal conductivity in the investigated XYZ₂ compounds could be described by a recent developed minimum thermal conductivity model. Additionally, for the prediction of the electrical conductivity, a temperature-dependent relaxation time was used, and it was limited by acoustic phonons. While HSE06 has only a small influence on the electrical properties due to a computed band gap energy of >0.25 eV, the inclusion of both van der Waals interactions and spin–orbit coupling leads to a more accurate band structure, resulting in better prediction of electrical properties. Furthermore, the experimental thermoelectric properties of YAgTe₂, TmAg_0.95Zn_0.05Te₂ and TmAg_0.95Mg_0.05Te₂ were measured, showing an increase in zT of TmAg_0.95Zn_0.05Te₂ by more than 35% (zT = 0.47 ± 0.12) compared to TmAgTe₂.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Natural Science Foundation of China (NSFC); National Fund for Scientific Research (FNRS)

Grant/Contract Number:: AC02-05CH11231; 51602196; 1729487; PDR-T.1071.15

OSTI ID:: 1656468

Alternate ID(s):: OSTI ID: 1475238

Journal Information:: Journal of Materials Chemistry. A, Vol. 6, Issue 40; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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Title: First-principles calculations and experimental studies of: XYZ 2 thermoelectric compounds: Detailed analysis of van der Waals interactions

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