Two-dimensional AlN/g-CNs van der Waals type-II heterojunction for water splitting

A type-II van der Waals heterojunction photocatalyst is not only an ideal material for hydrogen production by water splitting, but also an important way to improve efficiency and produce low-cost clean energy. In this work, we unexpectedly found that monolayers of AlN and C 2 N, g-C 3 N 4 , and C 6 N 8 all formed type-II heterojunctions according to density functional theory, and we report a comparison of their photocatalytic performance. Among them, the AlN/C 2 N heterojunction has an appropriate band gap value of 1.61 eV for visible light water splitting. It has higher carrier mobility than the AlN/g-C 3 N 4 heterojunction (electron 253.1 cm 2 V −1 s −1 > 31.6 cm 2 V −1 s −1 and hole 11043.4 cm 2 V −1 s −1 > 524.7 cm 2 V −1 s −1 ), and an absorption peak similar those of monolayer C 2 N in visible light (8 × 10 4 cm −1 ) and monolayer AlN in ultraviolet light (11 × 10 4 cm −1 ). The Bader charge shows that the charge transfer number of the AlN/g-C 3 N 4 heterojunction is higher than that of the AlN/C 2 N heterojunction, and its Gibbs free energy (−0.22 eV) is smaller than that of single-layer g-C 3 N 4 (−0.30 eV). The AlN/C 6 N 8 heterojunction also has a perfect band gap of 2.16 eV and an absorption peak of over 10 × 10 4 cm −1 in the UV region. Since a type-II heterojunction can effectively promote the separation of photogenerated electron-hole pairs and prevent their rapid recombination, the above heterojunctions are promising candidates for new photocatalysts. AlN/g-CNs materials are potential candidates for water splitting.