Defects in Phosphorene

Defects are inevitably present in materials and always can affect their properties. Here we perform first-principles calculations to systematically investigate the stability and electronic structures of 10 kinds of point defects in 2D semiconducting phosphorene, including the Stone–Wales (SW-1 and SW-2) defect, and single (SV-(5|9) and SV-(55|66)) and double (DV-(5|8|5)-1, DV-(5|8|5)-2, DV-(555|777)-1, DV-(555|777)-2, DV-(555|777)-3, and DV-(4|10|4)) vacancy defects. We find that these defects are all created quite easily in phosphorene with higher areal density compared with graphene and silicene. Most of them are easy to distinguish from each other and correlate with their defective atomic structures with simulated scanning tunneling microscopy images at positive bias. The SW, DV-(5|8|5)-1, DV-(555|777), and DV-(4|10|4) 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...

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