Publication: Superstrengthening Bi2Te3 through nanotwinning
dc.contributor.coauthor | Li, Guodong | |
dc.contributor.coauthor | Morozov, Sergey I. | |
dc.contributor.coauthor | Wood, Max | |
dc.contributor.coauthor | An, Qi | |
dc.contributor.coauthor | Zhai, Pengcheng | |
dc.contributor.coauthor | Zhang, Qingjie | |
dc.contributor.coauthor | Goddard, William A., III | |
dc.contributor.coauthor | Snyder, G. Jeffrey | |
dc.contributor.department | Department of Chemistry | |
dc.contributor.kuauthor | Aydemir, Umut | |
dc.contributor.schoolcollegeinstitute | College of Sciences | |
dc.date.accessioned | 2024-11-09T23:18:30Z | |
dc.date.issued | 2017 | |
dc.description.abstract | Bismuth telluride (Bi2Te3) based thermoelectric (TE) materials have been commercialized successfully as solid-state power generators, but their low mechanical strength suggests that these materials may not be reliable for long-term use in TE devices. Here we use density functional theory to show that the ideal shear strength of Bi2Te3 can be significantly enhanced up to 215% by imposing nanoscale twins. We reveal that the origin of the low strength in single crystalline Bi2Te3 is the weak van derWaals interaction between the Te1 coupling two Te1-Bi-Te2-Bi-Te1 five-layer quint substructures. However, we demonstrate here a surprising result that forming twin boundaries between the Te1 atoms of adjacent quints greatly strengthens the interaction between them, leading to a tripling of the ideal shear strength in nanotwinned Bi2Te3 (0.6 GPa) compared to that in the single crystalline material (0.19 GPa). This grain boundary engineering strategy opens a new pathway for designing robust Bi2Te3 TE semiconductors for high-performance TE devices. | |
dc.description.indexedby | WOS | |
dc.description.indexedby | Scopus | |
dc.description.indexedby | PubMed | |
dc.description.issue | 8 | |
dc.description.openaccess | YES | |
dc.description.publisherscope | International | |
dc.description.sponsoredbyTubitakEu | N/A | |
dc.description.sponsorship | This work is partially supported by National Basic Research Program of China (973-program) under Project No. 2013CB632505, the 111 Project of China under Project No. B07040, Materials Project by Department of Energy Basic Energy Sciences Program under Grant No. EDCBEE, DOE Contract No. DE-AC02-05CH11231, and China Postdoctoral Science Foundation (408-32200031). We would like to acknowledge the Jet Propulsion Laboratory, California Institute of Technology, as a funding source under a contract with the National Aeronautics and Space Administration, which was supported by the NASA Science Missions Directorate's Radioisotope Power Systems Technology Advancement Program. Q. A. was supported by U.S. Nuclear Regulatory Commission (NRC) under Cooperative Agreement Number NRC-HQ-84-15-G-0028. S. M. was supported by Act 211 Government of the Russian Federation, Contract No. 02.A03.21.0011 and by the Supercomputer Simulation Laboratory of South Ural State University [51]. Support for W. A. G. and the computing was provided by NSF (DMR-1436985). | |
dc.description.volume | 119 | |
dc.identifier.doi | 10.1103/PhysRevLett.119.085501 | |
dc.identifier.eissn | 1079-7114 | |
dc.identifier.issn | 0031-9007 | |
dc.identifier.quartile | Q1 | |
dc.identifier.scopus | 2-s2.0-85029232378 | |
dc.identifier.uri | https://doi.org/10.1103/PhysRevLett.119.085501 | |
dc.identifier.uri | https://hdl.handle.net/20.500.14288/10383 | |
dc.identifier.wos | 408354800012 | |
dc.keywords | Total-energy calculations | |
dc.keywords | Topological insulator | |
dc.keywords | Mechanical-properties | |
dc.language.iso | eng | |
dc.publisher | American Physical Society (APS) | |
dc.relation.ispartof | Physical Review Letters | |
dc.subject | Physics, multidisciplinary | |
dc.title | Superstrengthening Bi2Te3 through nanotwinning | |
dc.type | Journal Article | |
dspace.entity.type | Publication | |
local.contributor.kuauthor | Aydemir, Umut | |
local.publication.orgunit1 | College of Sciences | |
local.publication.orgunit2 | Department of Chemistry | |
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