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Table 1 Binding energies, geometries, supercell lattice constants, averaged bond lengths, sheet thicknesses, and buckling of superlattices

From: Structural and electronic properties of germanene/MoS2 monolayer and silicene/MoS2 monolayer superlattices

System

Eb(per Ge/Si)

Eb(per MoS2)

a = b

c

d Mo-S

dGe-Ge/dSi-Si

h S-S

Δ Ge

Δ Si

 

(eV)

(eV)

(Å)

(Å)

(Å)

(Å)

(Å)

(Å)

(Å)

Ger/MoS2

0.277

0.354

15.976

9.778

2.410 to 2.430

2.420 to 2.440

3.129

0.782

 

Sil/MoS2

0.195

0.250

15.736

9.926

2.400 to 2.410

2.320 to 2.330

3.176

 

0.496

Germanene

 

16.052

  

2.422

 

0.706

 

Silicene

 

15.388

  

2.270

  

0.468

MoS2 monolayer

 

15.940

 

2.413

 

3.118

  
  1. Theoretical geometries of the isolated germanene, silicene, and MoS2 monolayer are also listed. Eb, binding energies (per Ge/Si atom and per MoS2); a, b, and c, supercell lattice constants; dMo-S, dGe-Ge, and dSi-Si, averaged Mo-S and Ge-Ge/Si-Si bond lengths; hS-S, sheet thicknesses of MoS2; ΔGe and ΔSi, amplitude of buckling of the germanene and silicene in the superlattices.

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