Improvement of Interface Properties and Optical Properties in Bilayer MoS2/VS2 Van der Waals Heterojunctions

Abstract

Abstract: The electronic structure and optical properties of van der Waals heterostructures with different layers of MoS₂ and VS₂ stacks were studied by first-principles calculations based on density functional theory. The stability of two heterojunctions at room temperature was verified through ab initio molecular dynamics. In addition, both heterojunctions exhibit p-type Schottky contact. But compared to the heterojunction composed of monolayer MoS₂, the barrier height in the heterojunction formed by the stacking of bilayer MoS₂ and VS₂ significantly decreases from 0.36 eV to 0.08 eV, effectively forming a low contact resistance and reducing the energy loss of carrier transport. The calculation of the light absorption spectrum indicates that the heterojunction composed of bilayer MoS₂ has higher absorption peaks. The research results provide a theoretical basis for the design of heterojunctions based on MoS₂ and their applications in high-performance optoelectronic devices.

Key words: density functional theory, MoS₂, electronic structure, van der Waals heterojunction, Schottky barrier, light absorption

CLC Number:

O471.5

PAN Chengfeng, SHI Anqi, SUN Dazhong, LI Shasha, WANG Bing, NIU Xianghong. Improvement of Interface Properties and Optical Properties in Bilayer MoS₂/VS₂ Van der Waals Heterojunctions[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(11): 2007-2013.

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Improvement of Interface Properties and Optical Properties in Bilayer MoS₂/VS₂ Van der Waals Heterojunctions

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