Electronic and optical properties of GaN-MoS2 heterostructure from first-principles calculations

doi:10.1088/1674-1056/28/8/086104

Abstract Heterostructures (HSs) have attracted significant attention because of their interlayer van der Waals interactions. The electronic structures and optical properties of stacked GaN-MoS₂ HSs under strain have been explored in this work using density functional theory. The results indicate that the direct band gap (1.95 eV) of the GaN-MoS₂ HS is lower than the individual band gaps of both the GaN layer (3.48 eV) and the MoS₂ layer (2.03 eV) based on HSE06 hybrid functional calculations. Specifically, the GaN-MoS₂ HS is a typical type-Ⅱ band HS semiconductor that provides an effective approach to enhance the charge separation efficiency for improved photocatalytic degradation activity and water splitting efficiency. Under tensile or compressive strain, the direct band gap of the GaN-MoS₂ HS undergoes redshifts. Additionally, the GaN-MoS₂ HS maintains its direct band gap semiconductor behavior even when the tensile or compressive strain reaches 5% or -5%. Therefore, the results reported above can be used to expand the application of GaN-MoS₂ HSs to photovoltaic cells and photocatalysts.

Keywords: GaN-MoS₂ heterostructure electronic structures optical properties first-principles calculations

Received: 15 April 2019
Revised: 31 May 2019
Accepted manuscript online:

PACS:	61.72.uj	(III-V and II-VI semiconductors)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	74.78.Fk	(Multilayers, superlattices, heterostructures)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11864011), the Hubei Provincial Natural Science Foundation of China (Grant No. 2018CFB390), and the Doctoral Fund Project of Hubei Minzu University, China (Grant No. MY2017B015).

Corresponding Authors: Dahua Ren
E-mail: rdh_perfect@163.com

Cite this article:

Dahua Ren(任达华), Xingyi Tan(谭兴毅), Teng Zhang(张腾), Yuan Zhang(张源) Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations 2019 Chin. Phys. B 28 086104

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Electronic and optical properties of GaN-MoS2 heterostructure from first-principles calculations

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Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations