Structure and properties of phosphorene-like IV-VI 2D materials

Because of the excellent physical and chemical properties of phosphorene, phosphorene and phosphorene-like materials have attracted extensive attention. Since phosphorus belongs to group V, some group IV-VI compounds could also form phosphorene-like configurations. In this work, GeO, SnO, GeS, and SnS monolayers were constructed to investigate the structural and electronic properties by employing first-principles computations. Phonon spectra suggest that these monolayers are dynamically stable and could be realized in experiments. These monolayers are all semiconductors with the band gaps of 2.26 ∼ 4.13 eV. Based on the monolayers, GeO, SnO, GeS, and SnS bilayers were also constructed. The band gaps of these bilayers are smaller than those of the corresponding monolayers. Moreover, the optical properties of these monolayers and bilayers were calculated, and the results indicate that the SnO, GeS and SnS bilayers exhibit obvious optical absorption in the visible spectrum. All the results suggest that phosphorene-like IV-VI materials are promising candidates for electronic and optical devices.