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 SiO2 substrates. SiO2 substrates have five different types of surfaces, including oxygen surfaces (i) without and (iii) with hydrogen termination, silicon surfaces (ii) without and (iv) with full hydrogen termination, and (v) silicon surface with partially hydrogenated termination. (b) Electronic band structures of (i)–(v) the five different heterostructures and (vi) free-standing graphdiyne; (vii) the Brillouin zone of the hexagonal lattice. The band structures of free-standing graphdiyne, SiO2 surface, and graphdiyne absorbed on SiO2 are shown in red, blue, and black, respectively. The Fermi energy level in green is shifted to zero. (c) Charge density difference Δ ρ (= ρ AB − ρ A − ρ B ), where A , B , and AB respectively represent free-standing graphdiyne, SiO2 surface, and graphdiyne absorbed on SiO2. The charge accumulated and depleted regions are shown in yellow and cyan, respectively. The isosurface value represents 2.1 × 10−2 e/Å3. |
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