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 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).

scholarly journals Application-Oriented Growth of a Molybdenum Disulfide (MoS2) Single Layer by Means of Parametrically Optimized Chemical Vapor Deposition

Materials ◽  
2020 ◽  
Vol 13 (12) ◽  
pp. 2786
Author(s):  
Pinakapani Tummala ◽  
Alessio Lamperti ◽  
Mario Alia ◽  
Erika Kozma ◽  
Luca Giampaolo Nobili ◽  
...  
Keyword(s):  
Chemical Vapor Deposition ◽  
Molybdenum Disulfide ◽  
Vapor Deposition ◽  
Large Scale ◽  
Molybdenum Trioxide ◽  
Chemical Vapor ◽  
Transition Metal Dichalcogenide ◽  
Large Area ◽  
Oriented Growth ◽  
Growth Pressure

In the 2D material framework, molybdenum disulfide (MoS2) was originally studied as an archetypical transition metal dichalcogenide (TMD) material. The controlled synthesis of large-area and high-crystalline MoS2 remains a challenge for distinct practical applications from electronics to electrocatalysis. Among the proposed methods, chemical vapor deposition (CVD) is a promising way for synthesizing high-quality MoS2 from isolated domains to a continuous film because of its high flexibility. Herein, we report on a systematic study of the effects of growth pressure, temperature, time, and vertical height between the molybdenum trioxide (MoO3) source and the substrate during the CVD process that influence the morphology, domain size, and uniformity of thickness with controlled parameters over a large scale. The substrate was pretreated with perylene-3,4,9,10-tetracarboxylic acid tetrapotassium salt (PTAS) seed molecule that promoted the layer growth of MoS2. Further, we characterized the as-grown MoS2 morphologies, layer quality, and physical properties by employing scanning electron microscopy (SEM), Raman spectroscopy, and photoluminescence (PL). Our experimental findings demonstrate the effectiveness and versatility of the CVD approach to synthesize MoS2 for various target applications.

scholarly journals Thermodynamics Controlled Sharp Transformation from InP to GaP Nanowires via Introducing Trace Amount of Gallium

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Zhenzhen Tian ◽  
Xiaoming Yuan ◽  
Ziran Zhang ◽  
Wuao Jia ◽  
Jian Zhou ◽  
...  
Keyword(s):  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Driving Force ◽  
Chemical Vapor ◽  
Chemical Vapor Deposition Method ◽  
Nanowire Growth ◽  
Calphad Approach ◽  
Deposition Method ◽  
Large Area ◽  
Growth Phenomenon

AbstractGrowth of high-quality III–V nanowires at a low cost for optoelectronic and electronic applications is a long-term pursuit of research. Still, controlled synthesis of III–V nanowires using chemical vapor deposition method is challenge and lack theory guidance. Here, we show the growth of InP and GaP nanowires in a large area with a high density using a vacuum chemical vapor deposition method. It is revealed that high growth temperature is required to avoid oxide formation and increase the crystal purity of InP nanowires. Introduction of a small amount of Ga into the reactor leads to the formation of GaP nanowires instead of ternary InGaP nanowires. Thermodynamic calculation within the calculation of phase diagrams (CALPHAD) approach is applied to explain this novel growth phenomenon. Composition and driving force calculations of the solidification process demonstrate that only 1 at.% of Ga in the catalyst is enough to tune the nanowire formation from InP to GaP, since GaP nucleation shows a much larger driving force. The combined thermodynamic studies together with III–V nanowire growth studies provide an excellent example to guide the nanowire growth.

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 Practical Route for the Low-Temperature Growth of Large-Area Bilayer Graphene on Polycrystalline Nickel by Cold-Wall Chemical Vapor Deposition

ACS Omega ◽  
2021 ◽  
Author(s):  
Muhammad Aniq Shazni Mohammad Haniff ◽  
Nur Hamizah Zainal Ariffin ◽  
Poh Choon Ooi ◽  
Mohd Farhanulhakim Mohd Razip Wee ◽  
Mohd Ambri Mohamed ◽  
...  
Keyword(s):  
Chemical Vapor Deposition ◽  
Low Temperature ◽  
Vapor Deposition ◽  
Chemical Vapor ◽  
Bilayer Graphene ◽  
Cold Wall ◽  
Polycrystalline Nickel ◽  
Large Area ◽  
Temperature Growth ◽  
Low Temperature Growth

CMOS-Compatible Synthesis of Large-Area, High-Mobility Graphene by Chemical Vapor Deposition of Acetylene on Cobalt Thin Films

ACS Nano ◽  
2011 ◽  
Vol 5 (9) ◽  
pp. 7198-7204 ◽  
Author(s):  
Michael E. Ramón ◽  
Aparna Gupta ◽  
Chris Corbet ◽  
Domingo A. Ferrer ◽  
Hema C. P. Movva ◽  
...  
Keyword(s):  
Thin Films ◽  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
High Mobility ◽  
Chemical Vapor ◽  
Large Area ◽  
Cobalt Thin Films ◽  
Cmos Compatible
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