Capturing 3D atomic defects and phonon localization at the 2D heterostructure interface

Xuezeng Tian, Xingxu Yan, Georgios Varnavides, Yakun Yuan, Dennis S. Kim, Christopher J. Ciccarino, Polina Anikeeva, Ming-yang Li, Lain-Jong Li, Prineha Narang, Xiaoqing Pan, Jianwei Miao

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9 Scopus citations


The three-dimensional (3D) local atomic structures and crystal defects at the interfaces of heterostructures control their electronic, magnetic, optical, catalytic, and topological quantum properties but have thus far eluded any direct experimental determination. Here, we use atomic electron tomography to determine the 3D local atomic positions at the interface of a MoS2-WSe2 heterojunction with picometer precision and correlate 3D atomic defects with localized vibrational properties at the epitaxial interface. We observe point defects, bond distortion, and atomic-scale ripples and measure the full 3D strain tensor at the heterointerface. By using the experimental 3D atomic coordinates as direct input to first-principles calculations, we reveal new phonon modes localized at the interface, which are corroborated by spatially resolved electron energy-loss spectroscopy. We expect that this work will pave the way for correlating structure-property relationships of a wide range of heterostructure interfaces at the single-atom level.
Original languageEnglish (US)
JournalScience advances
Issue number38
StatePublished - Sep 15 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-09-17
Acknowledgements: This work was primarily supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Materials Sciences and Engineering under award DE-SC0010378 and DE-SC0014430. We also acknowledge support by the Army Research Office MURI program under grant no. W911NF-18-1-0431, STROBE: a NSF Science and Technology Center under award DMR1548924, and the NSF DMREF program under award DMR-1437263. The work at UC Irvine is partially supported by the NSF through the University of California-Irvine Materials Research Science and Engineering Center under award DMR-2011967. TEM experiments were conducted using the facilities in the Irvine Materials Research Institute (IMRI) at the University of California, Irvine


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