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Doping-Driven Wettability of Two-Dimensional Materials: A Multiscale Theory.

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We developed a model for doped two-dimensional (2D) materials wettability, revealing doping

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Area of Science:

  • Surface science and nanotechnology
  • Materials science
  • Physical chemistry

Background:

  • Engineering molecular interactions at 2D material interfaces is key for functional surfaces.
  • Understanding wettability is crucial for quantifying interfacial forces and electric potential.
  • Doping 2D materials offers a new avenue for tuning interfacial properties.

Purpose of the Study:

  • To develop a theoretical framework for modeling the wettability of doped 2D materials.
  • To bridge multiscale physical phenomena influencing wettability at 2D interfaces.
  • To investigate the impact of doping on interfacial tension and molecular packing.

Main Methods:

  • Developed a multiscale theoretical model integrating atomistic, molecular, and mesoscopic scales.
  • Quantified surface energy changes, molecular reorientation, and electrical double layer formation.
  • Analyzed the effect of doping level on interfacial tension and contact angle.

Main Results:

  • Molecular reorientation and electrical double layer effects are primary drivers of contact angle change upon doping.
  • Surface energy changes in pure 2D materials do not affect wetting properties.
  • 2D materials with high quantum capacitance, like TMDCs, show greater tunability in interfacial tension with doping.

Conclusions:

  • Doping level is a significant variable for modulating wettability and molecular packing on 2D material surfaces.
  • This framework facilitates interfacial engineering of 2D materials for advanced applications.
  • The study highlights the importance of multiscale phenomena in determining 2D material wettability.