Two-dimensional graphyne-like carbon nitrides: Moderate band gaps, high carrier mobility, high flexibility and type-II band alignment

Abstract Two-dimensional (2D) carbon nitrides are drawing increasing interests due to the structural diversities and unique electronic properties, superiors to the pure 2D carbon materials. Motivated by the recent experimental progresses, we investigated from first-principles a new family of 2D carbon nitrides composed of sp - and sp 2 -hybridized carbon atoms and with kagome, rhombic and hexagonal lattices. The kagome and rhombic lattices exhibit moderate electronic band gaps (0.98–3.34 eV), high carrier mobility in the order of 3 × 10 5 cm 2 V −1 s −1 , high flexibility with critical strain up to 44%–47%, and type-II band alignment which are desired for applications in electronic devices and solar cells. Our findings are expected to offer theoretical bases for synthesis and applications of these novel 2D carbon nitrides and promote the following experimental exploration.