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Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches
- Source :
- Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3462-3470. ⟨10.1021/acs.jctc.1c00293⟩, Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (6), pp.3462-3470. ⟨10.1021/acs.jctc.1c00293⟩
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
Abstract
- International audience; Tungsten trioxide (WO3)-derived nanostructures have emerged recently as feasible semiconductors for photocatalytic purposes due to their visible-light harvesting that overcomes the drawbacks presented by TiO2-derived nanoparticles (NPs). However, applications are still limited by the lack of fundamental knowledge at the nanoscale due to poor understanding of the physical processes that affect their photoactivity. To fill this gap, we report here a detailed computational study using a combined density functional theory (DFT)-GW scheme to investigate the electronic structure of realistic WO3 NPs containing up to 1680 atoms. Different phases and morphologies are considered to provide reliable structure–property relationships. Upon proper benchmark of our DFT-GW methodology, we use this highly accurate approach to establish relevant rules for the design of photoactive WO3 nanostructures by pointing out the most stable morphologies at the nanoscale and the appropriate size regime at which the photoactive efficiency is enhanced
- Subjects :
- Nanostructure
Materials science
tungsten oxide nanoparticles
010304 chemical physics
business.industry
Nanoparticle
Nanotechnology
Electronic structure
01 natural sciences
Tungsten trioxide
quantum confinement
Computer Science Applications
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
chemistry.chemical_compound
Semiconductor
chemistry
0103 physical sciences
Photocatalysis
Density functional theory
GW approximation
Physical and Theoretical Chemistry
business
photocatalysis
Nanoscopic scale
Subjects
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 17
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....05168db3a0c10f0dd53c0535c60f5a1b