GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures

Highlights: • We have explored the structure and electronic properties of GeAs and SiAs monolayers by first-principles calculations. • Their monoclinic structures are dynamically stable. The interlayer cohesive energies are of moderate strength. • The band gap of GeAs and SiAs monolayers are 1.66 eV (2.06 eV by HSE06) and 1.84 eV (2.50 eV by HSE06), respectively. • Their carrier effective masses are relatively small. SiAs monolayer is suitable photocatalyst for water splitting. Two dimensional (2D) materials provide a versatile platform for nanoelectronics, optoelectronics and clean energy conversion. Based on first-principles calculations, we propose a novel kind of 2D materials – GeAs and SiAs monolayers and investigate their atomic structure, thermodynamic stability, and electronic properties. The calculations show that monolayer GeAs and SiAs sheets are energetically and dynamically stable. Their small interlayer cohesion energies (0.191 eV/atom for GeAs and 0.178 eV/atom for SiAs) suggest easy exfoliation from the bulk solids that exist in nature. As 2D semiconductors, GeAs and SiAs monolayers possess band gap of 2.06 eV and 2.50 eV from HSE06 calculations, respectively, while their band gap can be further engineered by the number of layers. The relatively small and anisotropic carrier effective masses imply fast electric transport in these 2D semiconductors. In particular, monolayer SiAs is a direct gap semiconductor and a potential photocatalyst for water splitting. These theoretical results shine light on utilization of monolayer or few-layer GeAs and SiAs materials for the next-generation 2D electronics and optoelectronics with high performance and satisfactory stability.