Interface effect on structural and electronic properties of graphdiyne adsorbed on SiO2 and h-BN substrates: A first-principles study |
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Dong Bao-Juan†
 , Yang Teng‡, Wang Ji-Zhang, Zhang Zhi-Dong |
| (a) Heterostructures of graphdiyne on top of the hexagonal boron–nitride (h-BN) layer. Eight different stacking geometries are presented. The most stable one (♯3) is shown in a 2 × 2 supercell. (b) The binding energy E b (= ( E AB − E A − E B / N atom) as a function of the stacking geometry, where E A , E B , and E AB are the total energies of free-standing graphdiyne, the h-BN layer, and graphdiyne on h-BN, respectively, and N atom is the total number of atoms per unit cell. (c) Electronic band structure of the geometry ♯3 (in red). The band structures of free-standing graphdiyne (in black) and mere h-BN layer (in blue) are also shown. The Fermi energy level in green is shifted to zero. |
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