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Updated: Mar 10, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Bandgap renormalization and work function tuning in MoSe2/hBN/Ru(0001) heterostructures
Qiang Zhang1,2,3, Yuxuan Chen1, Chendong Zhang1
1Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA.
Researchers grew Molybdenum diselenide (MoSe2) on hexagonal boron nitride (hBN) on a ruthenium (Ru) substrate. This van der Waals heterostructure exhibited a smaller bandgap due to substrate interactions, with electronic properties modulated by a Moiré pattern.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Vertical heterostructures of two-dimensional (2D) materials offer design flexibility for novel electronic systems by leveraging van der Waals interactions, circumventing lattice-matching constraints.
- Hexagonal boron nitride (hBN) is a key material for supporting 2D materials due to its insulating properties and atomically smooth surface.
Purpose of the Study:
- To investigate the growth and electronic properties of Molybdenum diselenide (MoSe2) on single-layer hexagonal boron nitride (hBN) supported by a Ru(0001) substrate.
- To understand the influence of the hBN/Ru substrate on the electronic band structure and work function of MoSe2.
- To explore the relationship between substrate-induced Moiré patterns and the electrostatic modulation of MoSe2's electronic properties.
Main Methods:
- Growth of MoSe2 on hBN/Ru(0001) using molecular beam epitaxy (MBE).
- Characterization using scanning tunnelling microscopy (STM) and scanning tunnelling spectroscopy (STS).
- Analysis of quasi-particle bandgap, electronic structure, and work function.
Main Results:
- Successful growth of MoSe2 on the hBN/Ru(0001) substrate.
- A quasi-particle bandgap of MoSe2 on hBN/Ru approximately 0.25 eV smaller than on graphene or graphite, attributed to residual metallic screening from the Ru substrate.
- Electrostatic modulation of MoSe2's electronic structure and work function (∼0.13 eV) in phase with the hBN Moiré pattern, which also shows work function modulation.
Conclusions:
- The strong interaction between hBN/Ru substrates significantly impacts the electronic properties of overlying 2D materials like MoSe2.
- The Moiré pattern on the hBN/Ru surface induces a spatially correlated electrostatic modulation in the MoSe2 layer, offering a route for nanoscale electronic control.
- This study highlights the potential for designing tailored 2D electronic systems by controlling substrate interactions and Moiré superlattices.
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