Electronic structure engineering and photocatalytic potential of MA2N4 two-dimensional materials: a first-principles perspective

The study of optoelectronic properties of two-dimensional materials is currently a highly popular research direction in the field of materials science. To enrich and expand the application scope of the newly synthesized two-dimensional materials MA 2 N 4 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si), we employed first-principles calculations to investigate the effects of A-site substitution on the structural and optoelectronic properties of MA 2 N 4 . Semiconductors are selected by suitable band gaps, then verify their stability by phonon spectrum. 17 kinds materials with potential photocatalytic properties are selected, and their related photoelectric properties are explained and find the A-site substitution can effectively promote the photoelectric properties of MA 2 N 4 materials. Using OER to verify the materials with effective photocatalytic properties and find that MoC 2 N 4 , WC 2 N 4 , ZrSi 2 N 4 , ZrGe 2 N 4 and HfGe 2 N 4 are the efficient materials for photocatalytic water splitting to release of oxygen.