Publication:
Superstrengthening Bi2Te3 through nanotwinning

dc.contributor.coauthorLi, Guodong
dc.contributor.coauthorMorozov, Sergey I.
dc.contributor.coauthorWood, Max
dc.contributor.coauthorAn, Qi
dc.contributor.coauthorZhai, Pengcheng
dc.contributor.coauthorZhang, Qingjie
dc.contributor.coauthorGoddard, William A., III
dc.contributor.coauthorSnyder, G. Jeffrey
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorAydemir, Umut
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T23:18:30Z
dc.date.issued2017
dc.description.abstractBismuth 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.indexedbyWOS
dc.description.indexedbyScopus
dc.description.indexedbyPubMed
dc.description.issue8
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipThis 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.volume119
dc.identifier.doi10.1103/PhysRevLett.119.085501
dc.identifier.eissn1079-7114
dc.identifier.issn0031-9007
dc.identifier.quartileQ1
dc.identifier.scopus2-s2.0-85029232378
dc.identifier.urihttps://doi.org/10.1103/PhysRevLett.119.085501
dc.identifier.urihttps://hdl.handle.net/20.500.14288/10383
dc.identifier.wos408354800012
dc.keywordsTotal-energy calculations
dc.keywordsTopological insulator
dc.keywordsMechanical-properties
dc.language.isoeng
dc.publisherAmerican Physical Society (APS)
dc.relation.ispartofPhysical Review Letters
dc.subjectPhysics, multidisciplinary
dc.titleSuperstrengthening Bi2Te3 through nanotwinning
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorAydemir, Umut
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Chemistry
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