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
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 |