Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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Quantum molecular dynamics simulations of chemical vapor deposition synthesis of MoS2 crystal assisted by H2 partial pressures

2D Photonic Materials and Devices III ◽

10.1117/12.2546359 ◽

2020 ◽

Author(s):

Sungwook Hong

Keyword(s):

Molecular Dynamics ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Chemical Vapor ◽

Quantum Molecular Dynamics ◽

Partial Pressures ◽

Dynamics Simulations

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A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06613c ◽

2021 ◽

Author(s):

Marcelo Lopes Pereira Junior ◽

Wiliam Ferreira da Cunha ◽

Douglas Soares Galvão ◽

Luiz Antonio Ribeiro Junior

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Chemical Vapor Deposition ◽

Amorphous Carbon ◽

Vapor Deposition ◽

Chemical Vapor ◽

Free Standing ◽

Reactive Molecular Dynamics

Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC).

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A Reactive Molecular Dynamics Study of Atomistic Mechanisms During Synthesis of MoS2 Layers by Chemical Vapor Deposition

MRS Advances ◽

10.1557/adv.2018.67 ◽

2018 ◽

Vol 3 (6-7) ◽

pp. 307-311

Author(s):

Sungwook Hong ◽

Aravind Krishnamoorthy ◽

Chunyang Sheng ◽

Rajiv K. Kalia ◽

Aiichiro Nakano ◽

...

Keyword(s):

Molecular Dynamics ◽

Chemical Vapor Deposition ◽

Vapor Deposition ◽

Experimental Studies ◽

Chemical Vapor ◽

Reaction Pathways ◽

Transition Metal Dichalcogenide ◽

Large Area ◽

Reactive Molecular Dynamics ◽

Cvd Synthesis

ABSTRACTTransition metal dichalcogenide (TMDC) monolayers like MoS2 are promising materials for future electronic applications. Large-area monolayer MoS2 samples for these applications are typically synthesized by chemical vapor deposition (CVD) using MoO3 reactants and gas-phase sulfur precursors. Recent experimental studies have greatly improved our understanding of reaction pathways in the CVD growth process. However, atomic mechanisms of sulfidation process remain to be fully elucidated. In this work, we present quantum-mechanically informed and validated reactive molecular dynamics (RMD) simulations for CVD synthesis of MoS2 layers using S2 precursors. Our RMD simulations clarify atomic-level reaction pathways for the sulfidation of MoO3 surfaces by S2, which is a critical reaction step for CVD synthesis of MoS2 layers. These results provide a better understanding of the sulfidation process for the scalable synthesis of defect-free MoS2 and other TMDC materials.

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