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Table 2 Formation energies (E f ) and band gap energies (E g ) of one-side and both-side fully hydrogenated silicene, germanene, SiGe, SiC, and GeC monolayers with chair, boat, and zigzag configurations

From: Band Gap Characters and Ferromagnetic/Antiferromagnetic Coupling in Group-IV Monolayers Tuned by Chemical Species and Hydrogen Adsorption Configurations

 

Configuration

E f (eV)

E g (eV)

Silicene

One-side

−5.935

1.893

Chair

−7.005

2.207

Boat

−6.962

1.753

Zigzag

−6.966

2.293

Germanene

One-side

−5.345

1.709

Chair

−6.312

1.327

Boat

−6.265

1.652

Zigzag

−6.270

2.118

SiGe

One-side

−5.182

1.826

Chair

−6.195

1.915

Boat

−6.157

1.690

Zigzag

−6.160

2.247

SiC

One-side

−6.055

3.575

Chair

−7.062

3.953

Boat

−7.024

4.298

Zigzag

−7.028

3.905

GeC

One-side

−5.165

3.180

Chair

−6.262

3.528

Boat

−6.220

3.619

Zigzag

−6.225

3.935

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