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Table 1 Lattice constants, buckling constants, formation energies (E f ), band gap energies (E g ), and magnetism of one-side semihydrogenated silicene, germanene, SiGe, SiC, and GeC monolayers with boat, chair, and zigzag configurations. The NM, FM, and AFM represent nonmagnetism, ferromagnetism, and antiferromagnetism, respectively

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

 

Lattice constant (Å)

Buckling constant (Å)

E f (eV)

E g (eV)

Magnetism

Silicene

3.876

0.444

-

Metal

NM

Chair

3.897

0.670

−3.272

1.094

FM

3.895(e)

0.676(e)

 

0.94(e)

FM(e, g, h, i)

3.861(f)

0.691(f)

 

1.74(f)

 

3.85(g)

  

0.95(g)

3.896(h)

  

0.84(h)

   

1.79(i)

Boat

3.897

1.282

−3.579

1.105

NM

3.898(h)

  

0.84(h)

NM(h, i)

   

1.79(i)

 

Zigzag

3.880

1.226

−3.612

0.161

NM

3.878(h)

  

Metal(h)

NM(h, i)

   

Metal(i)

 

Germanene

4.030

0.683

-

Metal

NM

Chair

4.076

0.751

−2.975

0.652

FM

4.111(e)

0.758(e)

 

0.41(e)

FM(e)

4.057(f)

0.742(f)

 

1.32(f)

Boat

4.094

1.321

−3.360

0.262

NM

Zigzag

4.164

1.266

−3.373

0.347

NM

SiGe

3.963

0.573

-

Metal

NM

Chair (H-SiGe)

4.003

0.704

−3.295

0.944

FM

 

0.7418(b)

 

0.6485(b)

FM(b)

   

1.495(c)

 

Chair (SiGe-H)

4.003

0.702

−2.985

1.099

FM

 

0.7436(b)

 

0.8604(b)

FM(b)

Boat

4.008

1.069

−3.424

1.133

NM

Zigzag

4.046

1.151

−3.457

0.243

NM

SiC

3.083

0

-

2.586

NM

Chair (H-SiC)

3.141

0.378

−2.496

0.940

FM

 

0.32(a)

 

0.81(a)

FM(a, d)

 

0.378(d)

 

0.85(d)

 

Chair (SiC-H)

3.100

0.583

−2.866

1.469

AFM

 

0.62(a)

 

0.34(a)

FM(a)

 

0.572(d)

 

1.19(d)

AFM(d)

Boat

3.150

0.520

−3.339

2.120

NM

Zigzag

3.170

0.696

−3.440

1.577

NM

GeC

3.231

0

-

2.183

NM

Chair (H-GeC)

3.288

0.422

−2.511

1.234

FM

Chair (GeC-H)

3.268

0.618

−3.313

1.007

FM

Boat

3.300

0.586

−3.430

1.661

NM

Zigzag

3.332

0.725

−3.475

1.222

NM

  1. LDA: a, [44]. GGA: b, [45]; d, [48]; e, [49]; g, [50]; h, [56]. HSE06: c, [45]; f, [49]; i, [55]

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