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Temperature-dependent anharmonic effects on shear deformability of Bi₂Te₃ semiconductor

Huang, Ben and Li, Guodong and Duan, Bo and Zhai, Pengcheng and Goddard, William A., III (2021) Temperature-dependent anharmonic effects on shear deformability of Bi₂Te₃ semiconductor. Scripta Materialia, 202 . Art. No. 114016. ISSN 1359-6462. doi:10.1016/j.scriptamat.2021.114016.

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For performance stability and wearable application of Bi₂Te₃ thermoelectric (TE) semiconductors, it is necessary to enhance its deformability at the operating temperature. Given Van der Waals sacrificial bond (SB) behavior in Bi₂Te₃ crystals, temperature-dependent anharmonic effects on the structural evolution and mechanical performance during shearing is studied through molecular dynamics simulations. With increasing temperature, in addition to larger difference of initial bond strength, the synergy between SB and defect during slipping tends to be suppressed, resulting in strain localization with less crystal deformability. The temperature-induced change of nanocrystal deformation modes is clearly identified by the growth trend difference of deformation heterogeneity parameter (F) that is defined according to configurational energy distribution. This simulation work provides new insights into the role of sacrificial bonds and substructures on synergistically deformability tuning, likely improving defect engineering strategy for designing advanced multi-scale hierarchical TE semiconductors.

Item Type:Article
Related URLs:
URLURL TypeDescription
Huang, Ben0000-0002-5676-8225
Li, Guodong0000-0002-4761-6991
Duan, Bo0000-0003-0536-843X
Zhai, Pengcheng0000-0002-5737-5220
Goddard, William A., III0000-0003-0097-5716
Alternate Title:Temperature-dependent anharmonic effects on shear deformability of Bi2Te3 semiconductor
Additional Information:© 2021 Acta Materialia Inc. Published by Elsevier. Received 23 March 2021, Revised 17 May 2021, Accepted 22 May 2021, Available online 2 June 2021. This work is financially supported by the National Natural Science Foundation of China (No. 52022074, 51772231 and 51972253) and the Fundamental Research Funds for the Central Universities (WUT: 2019IVA117). We acknowledge Sandia National Laboratories for distributing the open source MD code LAMMPS. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Funding AgencyGrant Number
National Natural Science Foundation of China52022074
National Natural Science Foundation of China51772231
National Natural Science Foundation of China51972253
Fundamental Research Funds for the Central Universities2019IVA117
Subject Keywords:Bi2Te3 thermoelectric semiconductor; Deformability tuning; Sacrificial bond; Lattice defect; Temperature effect
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Record Number:CaltechAUTHORS:20210604-111533877
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Official Citation:Ben Huang, Guodong Li, Bo Duan, Pengcheng Zhai, William A. Goddard, Temperature-dependent anharmonic effects on shear deformability of Bi2Te3 semiconductor, Scripta Materialia, Volume 202, 2021, 114016, ISSN 1359-6462,
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109378
Deposited By: George Porter
Deposited On:07 Jun 2021 14:49
Last Modified:16 Nov 2021 19:35

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