Indirect-Direct Band Gap Transition by Van Der Waals Interaction Engineering in MoS2/WS2 Bilayer Heterojunction

Hai Ning Cao; Zhi Ya Zhang; Ming Su Si; Feng Zhang; Yu Hua Wang

doi:10.4028/www.scientific.net/AMM.614.70

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 614Indirect-Direct Band Gap Transition by Van Der...

Indirect-Direct Band Gap Transition by Van Der Waals Interaction Engineering in MoS₂/WS₂ Bilayer Heterojunction

Abstract:

First principles calculations based on the density functional theory (DFT) are employed to estimate the electronic structures of bilayer heterostructure of MoS₂/WS₂. The dependences of the band structures on external electric field and interlayer separation are evaluated. The external electric filed induces a semiconductor-metal transition. At the same time, a larger interlayer separation, corresponding to a weaker interlayer interaction, makes an indirect-direct band gap transition happen for the heterojunction. Our results demonstrate that electronic structure tailoring of two-dimensional layered materials should include both spatial symmetry control and interlayer vdW interactions engineering.

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Periodical:

Applied Mechanics and Materials (Volume 614)

Pages:

70-74

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.614.70

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Online since:

September 2014

Authors:

Hai Ning Cao*, Zhi Ya Zhang, Ming Su Si, Feng Zhang, Yu Hua Wang

Keywords:

First Principles Calculations, Indirect-Direct Band Gap Transition, MoS₂/WS₂ Heterojunction, Van Der Waals Interaction Engineering

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* - Corresponding Author

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