Intralayer spatial carrier separation capability for visible light driven photocatalytic properties of SnGe2N4-layered nanostructure: A first-principles study

Recently, semiconductor photocatalysts for green hydrogen (H2) fuel require two-dimensional (2D) material with semiconducting direct bandgap and enhanced visible light absorptions. In this study, the first-principles calculation of the 2D layered nanostructure of SnGe2N4 is presented for photocatalysis applications, which has a direct bandgap of 1.73 eV/2.64 eV (Perdew–Burke–Ernzerhof/Heyd–Scuseria–Ernzerhof with generalized gradient approximation) with enhanced optical absorptions. The structure is checked to confirm the chemical formidability and dynamical steadiness by formation energy calculations and phonon dispersions. To attain the tunability of electronic and optical properties, biaxial strains, together with tensile and compressive strains, are incorporated, and it is found that compressive strain widens the bandgap, whereas tensile strain causes bandgap reduction. Biaxial strains also improve the optical absorption and the highest absorption coefficient is obtained at ∼1.47 ⨯ 105 cm−1 for 6% compressive strain, comparable to conventional perovskite materials. However, in the visible spectrum, the highest absorption coefficient is obtained for 6% tensile strain. The calculated photocatalytic band edges suggest that this material has sufficient kinetic overpotential for photo redox at compressive strains in both pH = 7 and pH = 0. In addition, the spatial carrier separation is achieved due to having a large intralayer effective potential deviation of ∼6.96 eV, as well as intralayer spatial atomic group contribution in the valance band maximum and conduction band minimum. Conclusively, the analysis in this study can be a theoretical background of this layered nanostructure as a potent photocatalyst for water splitting.