Back to Search
Start Over
TiO2Band Restructuring by B and P Dopants.
- Source :
- PLoS ONE; 4/7/2016, Vol. 11 Issue 4, p1-14, 14p
- Publication Year :
- 2016
-
Abstract
- An examination of the effect of B- and P-doping and codoping on the electronic structure of anatase TiO<subscript>2</subscript> 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 TiO<subscript>2</subscript> 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 19326203
- Volume :
- 11
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- PLoS ONE
- Publication Type :
- Academic Journal
- Accession number :
- 114319489
- Full Text :
- https://doi.org/10.1371/journal.pone.0152726