Abstract
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 300K) 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 105 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.
Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps ofMoS2, h-BN, and phosphorene