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TiO2 Band Restructuring by B and P Dopants
- Source :
- PLoS ONE, Vol 11, Iss 4, p e0152726 (2016), PLoS ONE
- Publication Year :
- 2016
- Publisher :
- Public Library of Science (PLoS), 2016.
-
Abstract
- An examination of the effect of B- and P-doping and codoping on the electronic structure of anatase TiO2 by performing density functional theory calculations revealed the following: (i) B- or P-doping effects are similar to atomic undercoordination effects on local bond relaxation and core electron entrapment; (ii) the locally entrapped charge adds impurity levels within the band gap that could enhance the utilization of TiO2 to absorb visible light and prolong the carrier lifetime; (iii) the core electron entrapment polarizes nonbonding electrons in the upper edges of the valence and conduction bands, which reduces not only the work function but also the band gap; and (iv) work function reduction enhances the reactivity of the carriers and band gap reduction promotes visible-light absorption. These observations may shed light on effective catalyst design and synthesis.
- Subjects :
- Composite Particles
Light
lcsh:Medicine
02 engineering and technology
01 natural sciences
Computational Chemistry
Core electron
Work function
lcsh:Science
Optical Properties
Density Functional Theory
Titanium
Crystallography
Multidisciplinary
Physics
Electromagnetic Radiation
Phosphorus
Carrier lifetime
Condensed Matter Physics
021001 nanoscience & nanotechnology
Pollution
Semimetal
Chemistry
Physical Sciences
Crystal Structure
Engineering and Technology
Direct and indirect band gaps
Density functional theory
0210 nano-technology
Research Article
Atoms
Visible Light
Environmental Engineering
Materials science
Materials by Structure
Band gap
Materials Science
Material Properties
010402 general chemistry
Molecular physics
Solid State Physics
Particle Physics
Quantum Mechanics
Boron
business.industry
Water Pollution
lcsh:R
Doppler Effect
Redshift
0104 chemical sciences
Semiconductor
Semiconductors
lcsh:Q
business
Subjects
Details
- ISSN :
- 19326203
- Volume :
- 11
- Database :
- OpenAIRE
- Journal :
- PLOS ONE
- Accession number :
- edsair.doi.dedup.....5806ddfde9ff8c62e929e4dfab5b3cd9