First-principles calculations to investigate structural and mechanical properties of MoS2/MoSe2 vertical and lateral Superlattice

Li Xue,Yiming Ren,Yonghong Hu,Zhenglong Hu,Caixia Mao

Results in Physics（2023）

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摘要

•Five stacking structures (AA1, AB, AB1, A1B, AA) of MoS2/MoSe2 vertical superlattices are considered.•The thermodynamic, dynamic and mechanical stabilities of AA1 structure and lateral superlattice (LS) are investigated.•The orientation-dependent Young’s modulus and Poisson’s ratio of AA1 and LS are calculted.•The contours of sound velocity at (001) plane for AA1 structure and LS are calculated by solving Christoffel equation.

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关键词

MoS2/MoSe2 superlattice,Structure properties,Mechanical properties,Sound velocity,First-principles calculations

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