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

doi:10.1126/sciadv.abi6699

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

Sci Adv. 2021 Sep 17;7(38):eabi6699. doi: 10.1126/sciadv.abi6699. Epub 2021 Sep 15.

Authors

Xuezeng Tian^{1

2}, Xingxu Yan^{3

4}, Georgios Varnavides^{5

6

7}, Yakun Yuan¹, Dennis S Kim¹, Christopher J Ciccarino^{5

8}, Polina Anikeeva^{6

7}, Ming-Yang Li⁹, Lain-Jong Li¹⁰, Prineha Narang⁵, Xiaoqing Pan^{3

4

11}, Jianwei Miao¹

Affiliations

¹ Department of Physics and Astronomy and California NanoSystems Institute, University of California, Los Angeles, Los Angeles, CA 90095, USA.
² Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
³ Department of Materials Science and Engineering, University of California, Irvine, Irvine, CA 92697, USA.
⁴ Irvine Materials Research Institute, University of California, Irvine, Irvine, CA 92697, USA.
⁵ Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA.
⁶ Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
⁷ Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
⁸ Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138, USA.
⁹ Physical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal 23955-6900, Kingdom of Saudi Arabia.
¹⁰ Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong.
¹¹ Department of Physics and Astronomy, University of California, Irvine, Irvine, CA 92697, USA.

Abstract

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.

Grants and funding

Z01 SC010378/ImNIH/Intramural NIH HHS/United States