Defect in Phosphorene

TL;DR

This study uses first-principles calculations to analyze various point defects in phosphorene, revealing their formation, distinguishability, and effects on electronic and magnetic properties, with implications for material stability and functionality.

Contribution

It systematically characterizes ten types of point defects in phosphorene, including their stability, structures, and electronic impacts, providing new insights into defect-induced properties.

Findings

Defects are more easily formed in phosphorene than in graphene and silicene.

Certain defects introduce localized states and can cause hole doping.

Only the SV59 defect induces local magnetic moments.

Abstract

Defects are inevitably present in materials and always can affect their properties. Here, first-principles calculations are performed to systematically study the stability, structural and electronic properties of ten kinds of point defects in semiconducting phosphorene, including the Stone-Wales (SW-1 and SW-2) defect, single (SV59 and SV5566) and double vacancy (DV585-1, DV585-2, DV555777-1, DV555777-2, DV555777-3 and DV4104) defects. We find that these defects are all much easily created in phosphorene with higher areal density compared with graphene and silicene. They are easy distinguish each other and correlate with their defective atomic structures with simulated scanning tunneling microscopy images at positive bias. The SW, DV585-1, DV555777 and DV4104 defects have little effect on phosphorene's electronic properties and defective phosphorene monolayers still show semiconducting with similar band gap values to perfect phosphorene. The SV59 and DV585-2 defects can introduce unoccupied localized states into phosphorene's fundamental band gap. Specifically, the SV59 and 5566 defects can induce hole doping in phosphorene, and only the stable SV59 defect can result in local magnetic moments in phosphorene different from all other defects.