Phosphorene phonon dispersion quantumwise

Various research groups have explored and explained the role of oxygen, water, and light over the degradation mechanism of phosphorene. Understanding the degradation mechanism at the atomic level is a crucial parameter that can help material-level engineering of these issues. The methods, however, are not very promising for long-term stability, which is a real challenge in terms of material growth, device processing, and packaging for such applications. (4) Some of the engineering approaches like encapsulation, (5) pulsed laser exfoliation, (6) solvent passivation, (7) and oxygen plasma etching (8) have guided to make the material stable. (1в€’3) However, the material is unsuitable for electronic and optoelectronic applications due to a lack of stability in the ambient environment. Phosphorene, an atomically thin sheet of black phosphorous, has all of the potential to fill the gap between graphene and transition-metal dichalcogenides (TMDs) for electronic and optoelectronic applications, mainly due to a wide range of direct band gap, high mobility, and anisotropic electrical and thermal conductivity.

Our study clears the ambiguities in the kinetics of phosphorene degradation, which will help engineer passivation techniques to make phosphorene devices stable in the ambient environment. As a result, phosphorene edges resembling extended vacancy are prominent reaction sites that oxidize anisotropically due to different bond angle strains.

The oxygen attacks directly over the vacant site and reacts faster compared to its pristine counterpart. In addition, our study reveals the role of phosphorous vacancies in the degradation, which we found to act as an epicenter for the observed oxidation. Furthermore, water molecules play a vital role in the degradation process by changing the reaction dynamics path of the phosphoreneвЂ“oxygen interaction and reducing the activation energy and reaction energy due to its catalyzing action. We also found that while the pristine phosphorene is hydrophobic, it becomes hydrophilic after surface oxidation. The surface reaction is mainly due to the lone pair electrons of phosphorous atoms, making the degradation directional and spontaneous under oxygen atoms.

The study reveals that the oxygen molecule dissociates spontaneously over pristine phosphorene in an ambient environment, resulting in an exothermic reaction, which is boosted further by increasing the partial pressure and temperature. Here, we discuss atomic level degradation dynamics of phosphorene under ambient conditions while investigating the involvement of degrading agents like oxygen and water using density functional theory and first-principles molecular dynamics computations. The issue still persists, and no technological solution is available to address this degradation due to a lack of clarity about degradation dynamics at the atomic level. In addition, the article also focuses on opportunities in nano-electronics, optoelectronics, energy conversion/storage, sensors etc arising from phosphoreneвЂ™s remarkable properties.Despite its remarkable properties, phosphorene is not promising for device application due to its instability or gradual degradation under ambient conditions. As the question of its environmental instability remains critical, a comprehensive overview of synthesis methods of phosphorene and black phosphorus are presented, to inspire in-situ methods of phosphorene synthesis and fabrication towards improving further investigation into this wonder material. In this article, attractive properties of phosphorene, which makes it unique and comparable with graphene or transition metal dichalcogenides (TMDs), are highlighted. In the post-graphene-discovery period, phosphorene is probably receiving most attention, owing to its excellent properties and hence, high potential for practical applications in the field of electronics, energy and infrastructure.

It started receiving more attention of scientists and researchers worldwide in last three years, with its ability to exist in two-dimensional (2D) form, popularly known as phosphorene. Black phosphorus (BP) is known to human beings for almost a century.

Phosphorene phonon dispersion quantumwise