Multiscale framework for simulation-guided growth of 2D materials

Kasra Momeni, Yanzhou Ji, Kehao Zhang, Joshua A. Robinson, Long Qing Chen

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Chemical vapor deposition (CVD) is a powerful technique for synthesizing monolayer materials such as transition metal dichalcogenides. It has advantages over exfoliation techniques, including higher purity and the ability to control the chemistry of the products. However, controllable and reproducible synthesis of 2D materials using CVD is a challenge because of the complex growth process and its sensitivity to subtle changes in growth conditions, making it difficult to extend conclusions obtained in one CVD chamber to another. Here, we developed a multiscale model linking CVD control parameters to the morphology, size, and distribution of synthesized 2D materials. Its capabilities are experimentally validated via the systematic growth of MoS2. In particular, we coupled the reactor-scale governing heat and mass transport equations with the mesoscale phase-field equations for the growth morphology considering the variation of edge energies with the precursor concentration within the growth chamber. The predicted spatial distributions of 2D islands are statistically analyzed, and experiments are then performed to validate the predicted island morphology and distributions. It is shown that the model can be employed to predict and control the morphology and characteristics of synthesized 2D materials.

Original languageEnglish (US)
Article number27
Journalnpj 2D Materials and Applications
Volume2
Issue number1
DOIs
StatePublished - Dec 1 2018

Fingerprint

vapor deposition
Chemical vapor deposition
simulation
multiscale models
phytotrons
spatial distribution
purity
chambers
transition metals
reactors
Spatial distribution
Transition metals
chemistry
Monolayers
heat
Mass transfer
sensitivity
synthesis
products
Experiments

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanical Engineering
  • Mechanics of Materials
  • Condensed Matter Physics
  • Chemistry(all)

Cite this

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abstract = "Chemical vapor deposition (CVD) is a powerful technique for synthesizing monolayer materials such as transition metal dichalcogenides. It has advantages over exfoliation techniques, including higher purity and the ability to control the chemistry of the products. However, controllable and reproducible synthesis of 2D materials using CVD is a challenge because of the complex growth process and its sensitivity to subtle changes in growth conditions, making it difficult to extend conclusions obtained in one CVD chamber to another. Here, we developed a multiscale model linking CVD control parameters to the morphology, size, and distribution of synthesized 2D materials. Its capabilities are experimentally validated via the systematic growth of MoS2. In particular, we coupled the reactor-scale governing heat and mass transport equations with the mesoscale phase-field equations for the growth morphology considering the variation of edge energies with the precursor concentration within the growth chamber. The predicted spatial distributions of 2D islands are statistically analyzed, and experiments are then performed to validate the predicted island morphology and distributions. It is shown that the model can be employed to predict and control the morphology and characteristics of synthesized 2D materials.",
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Multiscale framework for simulation-guided growth of 2D materials. / Momeni, Kasra; Ji, Yanzhou; Zhang, Kehao; Robinson, Joshua A.; Chen, Long Qing.

In: npj 2D Materials and Applications, Vol. 2, No. 1, 27, 01.12.2018.

Research output: Contribution to journalArticle

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AB - Chemical vapor deposition (CVD) is a powerful technique for synthesizing monolayer materials such as transition metal dichalcogenides. It has advantages over exfoliation techniques, including higher purity and the ability to control the chemistry of the products. However, controllable and reproducible synthesis of 2D materials using CVD is a challenge because of the complex growth process and its sensitivity to subtle changes in growth conditions, making it difficult to extend conclusions obtained in one CVD chamber to another. Here, we developed a multiscale model linking CVD control parameters to the morphology, size, and distribution of synthesized 2D materials. Its capabilities are experimentally validated via the systematic growth of MoS2. In particular, we coupled the reactor-scale governing heat and mass transport equations with the mesoscale phase-field equations for the growth morphology considering the variation of edge energies with the precursor concentration within the growth chamber. The predicted spatial distributions of 2D islands are statistically analyzed, and experiments are then performed to validate the predicted island morphology and distributions. It is shown that the model can be employed to predict and control the morphology and characteristics of synthesized 2D materials.

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