2DM Electronic Structure

This page provides band parameters for monolayers and aligned heterobilayers of MoSe₂ and WSe₂, referenced to the Dirac point of an encapsulating layer of graphene.

See the schematic for definitions of the parameters: Solid lines signify measured quantities; dotted lines DFT calculations.

The figure to the left provides a graphical illustration of the shifts of homologous bands and hybridization effects.

In both 2L WSe₂ and heterobilayer MoSe₂/WSe₂, hybridization is almost undetectable at K (red bands) but much larger at $\Gamma$ (black bands). Table below: quantities determined by fitting the $\mu$ -ARPES spectra.

E_K (eV)

-0.99

-0.70

-0.74

-0.79

$\pm$ 0.05

E_K - E (eV)

0.44

0.14

0.50

0.04

-0.04

$\pm$ 0.03

$\Delta$ (eV)

0.24

0.49

0.50

$\pm$ 0.03

D (eV)

0.90

1.25

1.24

1.20

1.24

$\pm$ 0.03

m*_K / m₀

0.4

0.5

0.4

$\pm$ 0.1

m* / m₀

4.2

1.2

2.8

1.9

0.9

$\pm$ 0.2

For reference, our calculated DFT (PBE) values of comparable quantities are shown below.

E_K - E (eV)

0.327

-0.068

-0.247

0.485

0.049

-0.075

$\Delta$ (eV)

0.188

0.200

0.241

0.479

0.489

0.513

m*_K / m₀

0.625

0.610

0.603

0.425

0.428

0.426

m* / m₀

4.927

1.233

0.862

3.390

1.034

0.927

When making use of this information, please cite the following paper:

Band parameters and hybridization in 2D semiconductor heterostructures from photoemission spectroscopy
Neil R. Wilson, Paul V. Nguyen, Kyle L. Seyler, Pasqual Rivera, Alexander J. Marsden, Zachary P.L. Laker, Gabriel C. Constantinescu, Viktor Kandyba, Alexei Barinov, Nicholas D.M. Hine, Xiaodong Xu, David H. Cobden, Submitted (2016).