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Band offset engineering at C2N/MSe2 (M = Mo, W) interfaces.

Amine Slassi1,2

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Engineered C2N/MSe2 heterostructures show type-II band alignment for efficient photocatalytic water splitting. External electric fields offer greater control over band offsets than strain, enhancing hydrogen evolution reactions.

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Area of Science:

  • Materials Science
  • Surface Chemistry
  • Computational Chemistry

Background:

  • Layered two-dimensional materials are crucial for photocatalytic water splitting.
  • Type-II band alignment in heterostructures enhances photogenerated charge separation.
  • Band offsets at interfaces critically influence device performance.

Purpose of the Study:

  • To engineer bandgaps and band offsets in C2N/MSe2 (M = Mo, W) heterostructures.
  • To investigate the impact of external perturbations (strain, electric field) on heterostructure properties.
  • To assess the potential for improved hydrogen evolution reactions.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Analysis of van der Waals interactions at C2N/MSe2 interfaces.
  • Simulation of vertical strain and finite electric fields.

Main Results:

  • C2N/MSe2 heterostructures exhibit type-II band alignment and narrower indirect bandgaps.
  • Formation of heterostructures reduces overpotential for hydrogen evolution.
  • Both vertical strain and electric fields modulate bandgaps and offsets, preserving type-II alignment.
  • Electric fields show greater sensitivity in tuning band offset magnitudes compared to strain.

Conclusions:

  • Engineered C2N/MSe2 heterostructures are promising for photocatalytic water splitting.
  • Tunable band offsets via external fields can optimize hydrogen evolution reaction efficiency.
  • DFT provides a robust framework for designing advanced photocatalytic materials.