Electronic, optical, and water solubility properties of two-dimensional layered SnSi2N4 from first principles

In this work, we identify a two-dimensional layered nitridosilicate SnSi2N4 in hexagonal structure via first-principles calculations. From the total energy calculations, SnSi2N4 is thermodynamically stable. The dynamic stabilities are demonstrated by the phonon spectrum and molecular-dynamics simulations. The SnSi2N4 exhibits semiconducting behavior with a direct band gap of 3.70 eV (GW(0)), Young's modulus of 478 GPa and breaking strength of 47 GPa, and electron mobility of 2736 cm(2) V-1 s(-1) (Perdew-Burke-Ernzerhof). According to the absorption spectra, SnSi2N4 presents good absorption of ultraviolet light with high energy. The chemical stability of aqueous solution is verified by the molecular-dynamics simulations.

Automated summary

This study identifies a two-dimensional layered nitridosilicate, SnSi2N4, with hexagonal structure, demonstrating its thermodynamic stability, dynamic stability, semiconducting behavior, high absorption of ultraviolet light, and chemical stability in aqueous solution. The material exhibits promising properties for various applications, such as in optoelectronics and environmental protection.