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Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation.
- Source :
- Materials (1996-1944); 2020, Vol. 13 Issue 2, p323-323, 1p, 4 Diagrams, 1 Chart, 4 Graphs
- Publication Year :
- 2020
-
Abstract
- Using the first-principle calculation that is based on the density functional theory (DFT), our group gains some insights of the structural, electronic and optical properties of two brand new types of BiOI/TiO<subscript>2</subscript> heterojunctions: 1I-terminated BiOI {001} surface/TiO<subscript>2</subscript> (1I-BiOI/TiO<subscript>2</subscript>) and BiO-terminated BiOI {001} surface/TiO<subscript>2</subscript> (BiO-BiOI/TiO<subscript>2</subscript>). The calculation illustrates that BiOI/TiO<subscript>2</subscript> heterojunction has excellent mechanical stability, and it shows that there is a great possibility for the BiOI/TiO<subscript>2</subscript> heterojunction to be used in visible-light range, hence the photocatalytic ability can be enhanced dramatically. Especially, from the calculation, we discovered that there are two specific properties: the band-gap of 1I-BiOI/TiO<subscript>2</subscript> heterojunction reduces to 0.28 eV, and the BiO-BiOI/TiO<subscript>2</subscript> semiconductor material changes to n-type. The calculated band offset (BOs) for 1I-BiOI/TiO<subscript>2</subscript> heterojunction indicates that the interfacial structure contributes a lot to a suitable band alignment which can disperse the photo-generated carriers into the opposite sides of the interface, so this could effectively weaken the electron-hole recombination. Meanwhile, the built-in potential around the interface accelerates the movement of the photo-generated electron-hole pairs. We believe this is the reason that the BiOI/TiO<subscript>2</subscript> material shows perfect photocatalytic performance. This paper can provide theoretical support for the related research, especially the further research of the BiOI-based material. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 19961944
- Volume :
- 13
- Issue :
- 2
- Database :
- Complementary Index
- Journal :
- Materials (1996-1944)
- Publication Type :
- Academic Journal
- Accession number :
- 141759661
- Full Text :
- https://doi.org/10.3390/ma13020323