Table 1 Lattice parameter a = b, electronic band gap Eg, and work function W calculated for graphene, for single-layered (001) brucite and for the different brucite-graphene heterostructures reported in this work.
From: Facile band gap tuning in graphene–brucite heterojunctions
Model | a (Å) | Eg (eV) | W (eV) |
|---|---|---|---|
Graphene | 2.466 | 0 | – 4.622 |
(001) brucite | 3.134 | 5.160 | – 3.013 |
BG-ab | 2.712 | 0 | – 4.827 |
BG-ac | 2.712 | 0 | – 4.850 |
BG-bc | 2.712 | 0 | – 4.828 |
BG-L-c01 | 5.055 | 0 | – 4.752 |
BG-L-c02 | 5.055 | 0 | – 4.752 |
BG-L-c03 | 5.055 | 0 | – 4.752 |
B(Al)G-L-b01 | 5.035 | 0 | – 4.200 |
B(Al)G-L-b02 | 5.035 | 0 | – 4.199 |
B(Al)G-L-b03 | 5.035 | 0 | – 4.196 |
B(Al)G-L-t01 | 5.024 | 0.037 | – 4.694 |
B(Al)G-L-t02 | 5.032 | 0.042 | – 4.706 |
B(Al)G-L-t03 | 5.031 | 0.008 | – 4.713 |
