Effects of vertical strain and electrical field on electronic properties and Schottky contact of graphene/MoSe2 heterojunction

Zhang, Wenjing; Hao, Guoqiang; Zhang, Rui; Xu, Jiahui; Yao, Xiaojun; Li, Hongbo

doi:10.1016/j.jpcs.2021.110189

Cited by 17 publications

(7 citation statements)

References 59 publications

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“…The electronic properties of heterostructures are not only influenced by the application of an electric field but also hold significant importance when strain is applied. Previous reports , highlighted the interesting effects of in-plane strain (including biaxial and uniaxial strains) on the electronic properties of 2D materials. Experimental studies , have demonstrated that strain manipulation is feasible and can be introduced in two ways: during the material synthesis process or through the use of specialized tools and techniques.…”

Section: Resultsmentioning

confidence: 99%

Density Functional Theory Study of the Electronic and Optical Properties of SnSe₂/MoSe₂ Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Feng,

Bai,

et al. 2023

ACS Appl. Nano Mater.

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The vertical stacking of various two-dimensional (2D) layered materials to create van der Waals heterostructures (vdWHs) has received great attention as a promising material for developing nanoelectronic and optoelectronic devices. This is because such structures can inherit the unique and favorable properties of a single 2D material. In this study, a SnSe2/MoSe2 vdWH model was built for the first time using the first-principles approach, and its electronic and optical properties were systematically investigated. The results reveal that the SnSe2/MoSe2 vdWH exhibits a type-II heterostructure with a 0.167 eV indirect band gap, which facilitates the separation of photogenerated electron–hole pairs. Notably, the electrical characteristics of the SnSe2/MoSe2 vdWH can be easily controlled by applying an external electric field or biaxial strain. Specifically, a positive electric field or tensile strain narrows the band gap, whereas a negative electric field or compressive strain widens the band gap. The energy band alignment shifts from a type-II to a type-I configuration when a negative electric field of E = −0.6 V Å–1 or a compressive strain of 10% is applied. Furthermore, SnSe2/MoSe2 vdWHs exhibit improved optical absorption across the visible to ultraviolet regions compared to the individual monolayers of SnSe2 and MoSe2. Additionally, the absorption can be influenced by external tension and electric fields. Specifically, under significant compressive strains (10%), the ultraviolet absorption peak reaches 33.5%. Interestingly, a red shift occurs with tensile strain or a negative electric field, whereas a blue shift occurs with compressive strain or a positive electric field. The proposed SnSe2/MoSe2 vdWH in this study offers valuable insights into electronic and optoelectronic device development, particularly in the context of photovoltaic devices, where enhanced ultraviolet absorption can lead to improved light-to-electricity conversion efficiency.

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Section: Resultsmentioning

confidence: 99%

Density Functional Theory Study of the Electronic and Optical Properties of SnSe₂/MoSe₂ Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Feng,

Bai,

et al. 2023

ACS Appl. Nano Mater.

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“…In the case of the GaN/WSe 2 heterostructure, the equilibrium interfacial space between GaN and WSe 2 is 3.09 Å with DET-D3 and 3.32 Å with DFT-TS, respectively, which is the canonical distance of vdW force. 39 Besides, given that R mis under DET-D3 is smaller than that with DET-TS, the subsequent calculations are based on model V of the GaN/WSe 2 heterostructure with the DET-D3 method. The results of model VI of the GaN/WSe 2 heterostructure with the DET-TS method are demonstrated in the ESI.…”

Section: Interface Stabilitymentioning

confidence: 99%

Direct Z-scheme GaN/WSe₂ heterostructure for enhanced photocatalytic water splitting under visible spectrum

Ye,

Zhuang,

et al. 2023

RSC Adv.

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“…Φ Bp = 0.65eV for MoSe 2 /Gr, Φ Bn = 0.39eV and Φ Bp = 1.13eV for WS 2 /Gr, and Φ Bn = 1.00eV and Φ Bp = 0.61eV for WSe 2 /Gr, respectively. Therefore, MoS 2 /Gr, MoSe 2 /Gr, WS 2 /Gr and WSe 2 /Gr are the n-type, p-type, n-type and p-type Schottky contacts, respectively [47,49,51].…”

Section: A Band Structuresmentioning

confidence: 99%

“…The MX 2 /Gr are the type-I van der Waals heterostructures. The electronic properties of MoS 2 /Gr [33,[42][43][44][45], MoSe 2 /Gr [28,[46][47][48], WS 2 /Gr [29,49] and WSe 2 /Gr [50][51][52] have been revealed that MX 2 /Gr van der Waals heterostructures are favourable for optoelectronic applications and field-effect transistors. In this paper, we theoretically investigate the optical properties of MX 2 /Gr (M=Mo,W; X=S,Se) heterostructures.…”

Section: Introductionmentioning

confidence: 99%

First Principle Study for Optical Properties of TMDCs/Graphene Heterostructures

Yang,

Chang

2022

Preprint

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The transition-metal dichalcogenide (TMDC) in the family of MX2 (M = Mo, W; X = S, Se) and the graphene monolayer are atomically thin semiconductors and semimetal, respectively. The monolayer MX2 have been discovered as a new class of semiconductors for electronics and optoelectronics applications. Because of the hexagonal lattice structure of both the materials, MX2 and graphene are often combined with each other to make van der Waals heterostructures. Here, the MX2/graphene heterostructures are investigated theoretically based on the Density Functional Theory (DFT). The electronic structure and the optical properties of four different MX2/graphene heterostructures are computed. We systematically compare these MX2/Gr heterostructures for their complex permittivity, absorption coefficient, reflectivity and refractive index.

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Effects of vertical strain and electrical field on electronic properties and Schottky contact of graphene/MoSe2 heterojunction

Cited by 17 publications

References 59 publications

Density Functional Theory Study of the Electronic and Optical Properties of SnSe₂/MoSe₂ Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Density Functional Theory Study of the Electronic and Optical Properties of SnSe₂/MoSe₂ Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Direct Z-scheme GaN/WSe₂ heterostructure for enhanced photocatalytic water splitting under visible spectrum

First Principle Study for Optical Properties of TMDCs/Graphene Heterostructures

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Effects of vertical strain and electrical field on electronic properties and Schottky contact of graphene/MoSe2 heterojunction

Cited by 17 publications

References 59 publications

Density Functional Theory Study of the Electronic and Optical Properties of SnSe2/MoSe2 Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Density Functional Theory Study of the Electronic and Optical Properties of SnSe2/MoSe2 Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Direct Z-scheme GaN/WSe2 heterostructure for enhanced photocatalytic water splitting under visible spectrum

First Principle Study for Optical Properties of TMDCs/Graphene Heterostructures

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Density Functional Theory Study of the Electronic and Optical Properties of SnSe₂/MoSe₂ Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Density Functional Theory Study of the Electronic and Optical Properties of SnSe₂/MoSe₂ Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices

Direct Z-scheme GaN/WSe₂ heterostructure for enhanced photocatalytic water splitting under visible spectrum