Mechanistic insights on the phosphorene degradation
arXiv:1904.08822 · doi:10.1103/PhysRevMaterials.3.074008
Abstract
The structural and chemical degradations of phosphorene severely limit its practical applications despite the enormous promise. In this regard, we investigate a plethora of microscopic kinetic mechanisms and develop a degradation phase diagram within the first-principles calculations. At 400 K, the degradation and the competing self-annealing proceeds through the merger and annihilation of vacancies, respectively, which are triggered via itinerant vacancy and adatom. A further increase in temperature beyond 650 K, the structural degradation results through the emission of the undercoordinated atoms from the defect and the concurrent pair-wise sublimation. The role of inter-layer vacancy diffusion is discarded in the context of structural degradation. The chemical degradation is routed through the dissociation of oxygen molecule that is either activated at the room-temperature on the pristine surface or spontaneous at the single-vacancy site. The present results are in agreement with the few available experimental conjectures and will motivate further efforts.
10 pages, 7 figures
References in corpus (14)
- Superior mechanical flexibility of phosphorene and few-layer black phosphorus
- Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
- Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
- Oxygen defects in phosphorene
- Electric Field Induced Topological Phase Transition in Two-Dimensional Few-layer Black Phosphorus
- In Situ Thermal Decomposition of Exfoliated Two-Dimensional Black Phosphorus
- Highly Itinerant Atomic Vacancies in Phosphorene
- Probing Single Vacancies in Black Phosphorus at the Atomic Level
- The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
- Transition Metal and Vacancy Defect Complexes in Phosphorene: A Spintronic Perspective
- Imaging atomic vacancies in commercially available black phosphorus
- STM Study of Exfoliated Few Layer Black Phosphorus Annealed in Ultrahigh Vacuum
- Gate-dependent vacancy diffusion in graphene
- Engineering Kondo state in two-dimensional semiconducting phosphorene