Interface contact and modulated electronic properties by external vertical strains and electric fields in graphene/MoS2 heterostructure

Shi, Jiakuo; Chen, Li; Yang, Maoyou; Mi, Zhishan; Zhang, Dongke; Gao, Ke; Zhang, Duo; Su, Shuo; Hou, Weimin

doi:10.1016/j.cap.2022.06.002

Cited by 14 publications

(7 citation statements)

References 38 publications

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“…The same rule also appears in the preparation of graphene/MoS 2 vdWH. [ 38 ] When the conduction band is very close to the Fermi level, the slight electric field of 0.017 VÅ −1 applied to MoS 2 from graphene can transform the interface properties into ohmic contact. Under the three positive electric fields of Figure 5b–d, each S atom gets 0.554, 0.548, and 0.547 e respectively, each Mo atom loses 1.093, 1.094, and 1.094 e, respectively.…”

Section: Resultsmentioning

confidence: 99%

Effect of Intercalated LiF on Interface Contact Characteristics of MoS₂ Field Effect Transistor: A First‐Principles Study

Hou,

Chen,

Yang

et al. 2023

Annalen der Physik

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Based on the first‐principles calculation, the effect of intercalated LiF on the contact characteristics of the interface between Au electrode and MoS2 layer is studied. It is found that adding LiF film can change the contact type between metal electrode Au and MoS2 layer from Schottky contact to ohmic contact, which is accompanied by interfacial charge transfer from LiF layer to MoS2 layer and the downward movement of d (dxy and dz2) orbital of Mo atom and p (px and py) orbital of S atom to Fermi level. And the interlayer spacing between LiF layer and Au electrode has a great impact on the interface contact characteristics. The electric field effect and stress effect of interface contact of Au, LiF and MoS2 (Au/LiF/MoS2)is more obvious than that of interface contact of Au and MoS2 (Au/MoS2). Au/LiF/MoS2 shows ohmic contact with the interlayer spacing between Au layer and LiF layer less than 3.05 Å and with the electric field less than 0.15 VÅ−1, respectively, while Au/MoS2 still shows N‐type Schottky contact. These findings are helpful to control the contact resistance and have guiding significance for high performance MoS2 field effect transistor and other electronic components.

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Section: Resultsmentioning

confidence: 99%

Effect of Intercalated LiF on Interface Contact Characteristics of MoS₂ Field Effect Transistor: A First‐Principles Study

Hou,

Chen,

Yang

et al. 2023

Annalen der Physik

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“…Based on previous experience, Gr-MoS 2 heterojunctions can be controlled by an external electric eld and vertical strain. 45,46 In addition, strain engineering is a prominent mean to modulate the nature of 2D materials since 2D materials are capable to withstand much larger strain than their bulk phase. Thus here, we consider the sensitive response of electronic performances and geometric properties of Gr-MoS 2 contacts in the case of inplane biaxial compression and tension strains.…”

Section: Geometry Optimization and Stabilitymentioning

confidence: 99%

Interface contact and modulated electronic properties by in-plain strains in a graphene–MoS₂ heterostructure

et al. 2023

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“…Utilizing an in situ interfacial engineering approach, Fu et al 16 synthesized ultrathin van der Waals (vdW) layers of MoS 2 /g-C 3 N 4 , revealing remarkable HER activity with a potential and Tafel slope akin to commercial Pt catalysts. Till date, various techniques have been developed to further modify the properties of 2D vdW heterostructures, such as exerting external strains, 17 applying electric fields, 18 doping impurity, 19 creating point defects, 20 and intercalating metal atoms. 21 Notably, intercalating metal atoms into the interlayer space has emerged as a promising strategy to finely tune the physical properties of 2D vdW heterostructures while retaining the integrity of the monolayer structure.…”

Section: Introductionmentioning

confidence: 99%

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C₃N₄/MX₂ (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

Jyothirmai,

Dantuluri,

Sinha

et al. 2024

ACS Appl. Mater. Interfaces

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Rising global energy demand, accompanied by environmental concerns linked to conventional fossil fuels, necessitates a shift toward cleaner and sustainable alternatives. This study focuses on the machine-learning (ML)-driven high-throughput screening of transition-metal (TM) atom intercalated g-C3N4/MX2 (M = Mo, W; X = S, Se, Te) heterostructures to unravel the rich landscape of possibilities for enhancing the hydrogen evolution reaction (HER) activity. The stability of the heterostructures and the intercalation within the substrates are verified through adhesion and binding energies, showcasing the significant impact of chalcogenide selection on the interaction properties. Based on hydrogen adsorption Gibbs free energy (ΔG H) computed via density functional theory (DFT) calculations, several ML models were evaluated, particularly random forest regression (RFR) emerges as a robust tool in predicting HER activity with a low mean absolute error (MAE) of 0.118 eV, thereby paving the way for accelerated catalyst screening. The Shapley Additive exPlanation (SHAP) analysis elucidates pivotal descriptors that influence the HER activity, including hydrogen adsorption on the C site (HC), MX layer (HMX), S site (HS), and intercalation of TM atoms at the N site (IN). Overall, our integrated approach utilizing DFT and ML effectively identifies hydrogen adsorption on the N site (site-3) of g-C3N4 as a pivotal active site, showcasing exceptional HER activity in heterostructures intercalated with Sc and Ti, underscoring their potential for advancing catalytic performance.

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Interface contact and modulated electronic properties by external vertical strains and electric fields in graphene/MoS2 heterostructure

Cited by 14 publications

References 38 publications

Effect of Intercalated LiF on Interface Contact Characteristics of MoS₂ Field Effect Transistor: A First‐Principles Study

Effect of Intercalated LiF on Interface Contact Characteristics of MoS₂ Field Effect Transistor: A First‐Principles Study

Interface contact and modulated electronic properties by in-plain strains in a graphene–MoS₂ heterostructure

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C₃N₄/MX₂ (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

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Interface contact and modulated electronic properties by external vertical strains and electric fields in graphene/MoS2 heterostructure

Cited by 14 publications

References 38 publications

Effect of Intercalated LiF on Interface Contact Characteristics of MoS2 Field Effect Transistor: A First‐Principles Study

Effect of Intercalated LiF on Interface Contact Characteristics of MoS2 Field Effect Transistor: A First‐Principles Study

Interface contact and modulated electronic properties by in-plain strains in a graphene–MoS2 heterostructure

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

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Effect of Intercalated LiF on Interface Contact Characteristics of MoS₂ Field Effect Transistor: A First‐Principles Study

Effect of Intercalated LiF on Interface Contact Characteristics of MoS₂ Field Effect Transistor: A First‐Principles Study

Interface contact and modulated electronic properties by in-plain strains in a graphene–MoS₂ heterostructure

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C₃N₄/MX₂ (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction