Extended Data Table 1 The DFT calculated bandgap (Eg) of monolayer In2Se3 and work function differences (ΔΦ) between the two surfaces of monolayer In2Se3

From: Tailorable multiferroic tunnel junctions from all-van der Waals multilayer stacking

 

Eg (eV)

ΔΦ (eV)

This work

0.87

1.24

Reference 55

0.78

1.37

Reference 56

0.78

1.34

  1. Both our calculations and previous works55,56 show ~1.3 eV work function difference between the two surfaces of In2Se3. It is known that generalized gradient approximation using the Perdew-Burke-Ernzerhof functional (GGA-PBE) tends to underestimate the bandgap size, the experimental value of which was reported to be ~1.4 eV27. When the work function difference of the two surfaces of In2Se3 is approximately to or larger than the bandgap size of In2Se3, it is easy to form an Ohmic contact between a metal with one surface of In2Se3.
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