Graphdiyne (GDY), which features a highly π-conjugated structure, direct bandgap, and high charge carrier mobility, presents the major requirements for photocatalysis. Up to now, all photocatalytic studies are performed without paying too much attention on GDY bandgap (1.1 eV at G0W0 many-body theory level). Such narrow is not suitable band alignment between other semiconductors, making it diff...

Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based material, was grown via bottom-up synthesis strategy. Using the BTT-GDY lattice and by replacing S atoms with N, NH O, we designed three GDY lattices, which named BTHP-, BTP- BTF-GDY, respectively. Next, explored structural, electronic, mechanical, optical, photocatalytic Li-ion storage properties, as we...

The family of graphynes, novel two-dimensional semiconductors with various and fascinating chemical physical properties, has attracted great interest from both science industry. Currently, the focus graphynes is on graphdiyne, or graphyne-2. In this work, we systematically study effect acetylene, i.e., carbon-carbon triple bond, links electronic optical properties a series (graphyne-n, where n ...