Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride

Medlin, D. L.; Yang, N.; Spataru, C. D.; Hale, L. M.; Mishin, Y.

doi:10.1038/s41467-019-09815-5

Title: Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride

Journal Article · Tue Apr 23 00:00:00 EDT 2019 · Nature Communications

DOI:https://doi.org/10.1038/s41467-019-09815-5· OSTI ID:1515203

Medlin, D. L. ^[1]; Yang, N. ^[1]; Spataru, C. D. ^[1]; Hale, L. M. ^[2]; Mishin, Y. ^[3]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
George Mason Univ., Fairfax, VA (United States)

Tetradymite-structured chalcogenides such as bismuth telluride (Bi₂Te₃) are of significant interest for thermoelectric energy conversion and as topological insulators. Dislocations play a critical role during synthesis and processing of such materials and can strongly affect their functional properties. The dislocations among quintuple layers present special interest since their core structure is controlled by the van der Waals interactions between the layers. In this work, using atomic-resolution electron microscopy, we resolve the basal dislocation core structure in Bi₂Te₃, quantifying the disregistry of the atomic planes across the core. We show that, despite the existence of a stable stacking fault in the basal plane gamma surface, the dislocation core spreading is mainly due to the weak bonding between the layers, which leads to a small energy penalty for layer sliding parallel to the van der Waals gap. Measurements within a semidiscrete variational Peierls-Nabarro model informed by first-principles calculations support our experimental findings.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1515203

Report Number(s):: SAND-2019-4139J; 674657

Journal Information:: Nature Communications, Vol. 10, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Fig. 1(p. 18)

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