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Updated: Aug 27, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Buckling behavior of ternary one-dimensional van der Waals heterostructures
Bingjie Gao1, Shu Lin1, Jing Wan1
1School of Mechanics and Safety Engineering, Zhengzhou University, Zhengzhou, People's Republic of China.
Abstract:
One-dimensional van der Waals heterostructures (1D vdWHs) may suffer from external compression when applied in field-effect, light-emitting and photovoltaic devices. Ternary 1D vdWHs were recently reported to be successfully synthesized (Xianget al2020Science367, 537). In present work, the buckling behavior of ternary 1D vdWH consisting of an inner carbon nanotube, a middle boron nitride nanotube and an outer molybdenum disulfide nanotube is extensively investigated by using molecular dynamics simulations. We find that the composite can effectively enhance the capability of axial compression of the inner nanotubes. The 1D vdWH gradually loses its stability under uniaxial compression and the critical stress of buckling decreases as the temperature increases. Slenderness ratioαof 4.8 ≤α≤ 7.2 has a slight influence on the strength and stability of ternary 1D vdWH under axial compression. To obtain a 1D vdWH with best compressive stability and strength, there is an optimal diameter existing for any specific length. Our work provides guidance for the design of 1D vdWH with desired compressive stability.
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