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Atomic sawtooth-like metal films for vdW-layered single-crystal growth

Hayoung Ko, Soo Ho Choi, Yunjae Park, Seungjin Lee, Chang Seok Oh, Sung Youb Kim, Young Hee Lee (), Soo Min Kim (), Feng Ding () and Ki Kang Kim ()
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Hayoung Ko: Sungkyunkwan University (SKKU)
Soo Ho Choi: Sungkyunkwan University (SKKU)
Yunjae Park: Ulsan National Institute of Science and Technology (UNIST)
Seungjin Lee: Sungkyunkwan University (SKKU)
Chang Seok Oh: Sungkyunkwan University (SKKU)
Sung Youb Kim: Ulsan National Institute of Science and Technology (UNIST)
Young Hee Lee: Sungkyunkwan University (SKKU)
Soo Min Kim: Sookmyung Women’s University
Feng Ding: Ulsan National Institute of Science and Technology (UNIST)
Ki Kang Kim: Sungkyunkwan University (SKKU)

Nature Communications, 2024, vol. 15, issue 1, 1-9

Abstract: Abstract Atomic sawtooth surfaces have emerged as a versatile platform for growth of single-crystal van der Waals layered materials. However, the mechanism governing the formation of single-crystal atomic sawtooth metal (copper or gold) films on hard substrates (tungsten or molybdenum) remains a puzzle. In this study, we aim to elucidate the formation mechanism of atomic sawtooth metal films during melting–solidification process. Utilizing molecular dynamics, we unveil that the solidification of the liquid copper initiates at a high-index tungsten facet with higher interfacial energy. Subsequent tungsten facets follow energetically favourable pathways of forming single-crystal atomic sawtooth copper film during the solidification process near melting temperature. Formation of atomic sawtooth copper film is guaranteed with a film thickness exceeding the grain size of polycrystalline tungsten substrate. We further demonstrate the successful growth of centimeter-scale single-crystal monolayer hexagonal boron nitride films on atomic sawtooth copper films and explore their potential as efficient oxygen barrier.

Date: 2024
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DOI: 10.1038/s41467-024-50184-5

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