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

2018 ◽  
Vol 122 (13) ◽  
pp. 7494-7503 ◽  
Author(s):  
Sungwook Hong ◽  
Chunyang Sheng ◽  
Aravind Krishnamoorthy ◽  
Pankaj Rajak ◽  
Subodh Tiwari ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Chemical Vapor ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
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...

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

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).

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

MRS Advances ◽  
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.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document