Layer engineering in optoelectronic and photonic properties of single and few layer phosphorene using first-principles calculations

Abstract

Developing devices for optoelectronic and photonic applications-based nanomaterials has been one of the most critical challenges in the last decade. In this work, we use first-principles density functional theory combined with non-equilibrium Green's function to highlight for the first time the sensitivity of optoelectronic and photonic properties toward the exfoliation process. All the studied structures were relaxed and their relevant phonon modes confirm the high structural stability. The obtained phosphorene layers remained semiconducting with a direct band gap like the respective bulk structure with 10 layers. We also examined the effects of the thickness on the electron–hole interaction by calculating absorption energy combined with electron relaxation lifetimes. Additionally, we explore the optoelectronic properties, which can also be influenced by the exfoliation. Finally, we found that the current–voltage (I–V) characteristic shows higher sensitivity toward the bulk structure than the other 2D forms of phosphorene structures, meaning that the Schottky barrier at the interface of the bulk phosphorene is much lower than mono, and few layer phosphorene.