The intriguing electronic and optical properties modulation of hydrogen and fluorine codecorated silicene layers

Abstract

First-principles calculations based on density-functional theory reveal some superior physical properties of hydrogen and fluorine co-decorated silicene (HSiF) monolayer and bilayer. Our simulated results reveal that the HSiF monolayer is a large direct band gap semiconductor greatly differing from the gapless semi-metallic silicene. There exists strong interlayer coupling in HSiF bilayer, leading to the good stabilities of HSiF bilayer even beyond bilayer graphene. The proposed HSiF bilayer exhibits a moderate direct band gap of 0.296eV which is much lower than that of HSiF monolayer. Encouragingly, HSiF layers all have a direct band gap nature, irrespective of stacking pattern, thickness and external electric fields, which is an advantage over MoS2 layers. Furthermore, an out-of-plane electric field has an evident impact on the band structures of the HSiF monolayer and bilayer. Especially, the band gap of HSiF bilayer can be effectively tuned by external electric field, even a semiconductor–metal transition occurs. More importantly, the HSiF bilayer exhibits a significant improved visible light adsorption peak with respect to that of HSiF monolayer, and the superior optical properties is robust, independent of stacking pattern. The complete electron-hole separation also enhances the photocatalytic efficiency of HSiF bilayer. In a word, the moderate band gap, effective band gap modification by external electric field, robust direct band gap nature, suitable band edge positions, electron-hole separation, and fascinating visible light adsorption, which enable HSiF bilayer to have great potential applications in the field of solar energy conversion, high performance photocatalysis and nanoelectronic devices, and we call for more concern over this kind of 2D Janus materials which possesses excellent properties.