Oxygen Defects in Phosphorene

Oxygen defects in phosphorene.

Surface reactions with oxygen are a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable oxygen adsorbed forms are electrically inactive and lead only to minor distortions of the lattice, there are low energy metastable forms which i...

Materials - Oxygen at Defects in

ψ-Phosphorene: a new allotrope of phosphorene.

Based on the crystal structure prediction, we propose a new allotrope of phosphorene, ψ-phosphorene (ψ-P), with a porous structure, which is both thermally and dynamically stable in comparison with the previously reported allotropes. Due to its unique atom configuration, ψ-P has highly orientation-dependent mechanical properties and excellent flexibility. Calculations using the HSE functional p...

Tiling phosphorene.

We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their nonplanar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we assign atoms in "top" positions to dark tiles and atoms in "bottom" positions to light tiles. Optimum sp3 bonding is maintained throughout the structure when ...

Point defects in lines in single crystalline phosphorene: directional migration and tunable band gaps.

Extended line defects in two-dimensional (2D) materials can play an important role in modulating their electronic properties. During the experimental synthesis of 2D materials, line defects are commonly generated at grain boundaries between domains of different orientations. In this work, twelve types of line-defect structures in single crystalline phosphorene are examined by using first-princi...