fig3

Figure 3. (A) Unit cell and reciprocal space structure of monolayer GDY; (B) Band structure of GDY obtained from DFT; (C) LUMO and LUMO+1 wavefunctions of GDY. This figure is used with permission from Zheng et al.^[32]; (D) Molecular models of graphynes (yellow area represents single-cell structure); The variation curve of bandgap with strain value obtained from (E) GGA-PBE and (F) HSE06 calculations. This figure is used with permission from Yue et al.^[33]; (G) Experimental absorption and fitting curve of GDY; (H) Experimental absorption of GDY and curves calculated by two methods; (I) Magnetic moment of transition metal/graphyne and transition metal/GDY composite systems. This figure is used with permission from Luo et al.^[34]. GDY: Graphdiyne; DFT: density functional theory; LUMO: lowest unoccupied molecular orbital.