Defects in Phosphorene
By Wei Hu, Jinlong Yang. 2014
248 citations recorded by the source corpus.
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...
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/2ca592b245ad8a319dcdbd1a691798f40f38aa7b
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In Materials Chemistry
Citations in the corpus
- The rising star of 2D black phosphorus beyond graphene: synthesis, properties and electronic applications (2017, unknown): “In 2015, a detailed research by Hu et al divided the vacancy defects into ten types, including Stone–Wales (SW), single (SV) and double types (DV) (figure 2(a)) [78].”
- Recent Advances in the Study of Phosphorene and its Nanostructures (2017, background): “Atoms around the monovacancy reconstruct by forming a stable (5j9) pentagon-heptagon defect (see Figure 19a), similar to that of graphene.(172,173) Formation energy of a monovacancy is Ef D 1.”