Structural stabilities, electronic structures, photocatalysis and optical properties of γ-GeN and α-SnP monolayers: a first-principles study

Exploring two-dimensional materials with excellent photoelectricity properties is of great theoretical significance and practical value for developing new photocatalysts, electronics and photonic devices. Here, using first-principle calculations, we designed and analyzed systematically a series of α , β and γ phase structures of two-dimensional group IV-V monolayers (IV-V, IV = C, Si, Ge, Sn, Pb; V = N, P, As, Sb, Bi), most of them are semiconductors. Among them, γ -GeN and α -SnP monolayers with thermodynamic and kinetic stability (at 300 K) have been further studied due to their wide range of energy band gaps ( γ -GeN: 2.54 eV, α -SnP:1.34 eV). The two band gaps are greater than the free energy for water splitting (1.23 eV), which are crucial for photocatalytic decomposition of water. The γ -GeN and α -SnP monolayers present excellent photocatalystics properties in pH = 0/7 and pH = 10 environments, respectively. Moreover, both of the monolayers show strong light absorption coefficients greater than 10 5 cm −1 in the visible and ultraviolet regions. In addition, it is found that the band edge positions and band gap sizes of γ -GeN and α -SnP monolayers can be regulated by biaxial strain. Benefitting from the wide selection of energy band gaps and high absorption coefficients, the γ -GeN and α -SnP monolayers are the next generation of promising candidate materials for photocatalysts, nanoelectronics and optoelectronics.