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A simple descriptor for binding and charge transfer at blue phosphorene-metal interfaces
- Source :
- Applied Surface Science. 492:16-22
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- We have performed density functional theory calculations to study the binding and charge transfer at interfaces between blue phosphorene and various metal substrates. The substrates considered are Al(111), Ag(111), Au(111), Pt(111), Zr(0001) and Sc(0001). The substrates suitable for use for synthesis and exfoliation of blue phosphorene, or instead for use as electrodes for either making contacts or charge doping blue phosphorene, are identified. We find that both the charge transfer and strength of binding correlate excellently with a simple descriptor D = Δ χ / Δ R , where Δχ is the difference in Pauling electronegativities between the metal and phosphorus, and Δ R the corresponding difference in covalent radii. The predictions of the descriptor are validated by subsequent calculations on Pd(111), Cu(111) and Ir(111) substrates. This easily computed descriptor should help in the rapid identification of two-dimensional material + metal combinations suitable for specific applications.
- Subjects :
- Materials science
Doping
General Physics and Astronomy
02 engineering and technology
Surfaces and Interfaces
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Exfoliation joint
0104 chemical sciences
Surfaces, Coatings and Films
Metal
Electronegativity
Phosphorene
chemistry.chemical_compound
chemistry
Covalent radius
visual_art
Electrode
visual_art.visual_art_medium
Physical chemistry
Density functional theory
0210 nano-technology
Subjects
Details
- ISSN :
- 01694332
- Volume :
- 492
- Database :
- OpenAIRE
- Journal :
- Applied Surface Science
- Accession number :
- edsair.doi...........0b225bb9179ff6c19c7ce2c0477facef