3 years ago

Modeling Electronic Trap States at Interfaces between Anatase Nanoparticles

Modeling Electronic Trap States at Interfaces between Anatase Nanoparticles
Nam Q. Le, Igor V. Schweigert
Interfaces between crystallites in nanocrystalline anatase can give rise to localized electronic trap states, which affect the charge transport and catalytic activity of mesoporous TiO2 films and aerogels. Unlike trap states associated with point defects and surfaces, the energetic and spatial distributions of interfacial trap states are not known. We have calculated the electronic structure of attached anatase nanoparticles to search for molecular orbitals localized at the particle interfaces and to identify their energetic positions in the nominal band gap. We found that orbitals localized at the interfaces had energies near the edge of the nominal conduction band and that such trap states localized at the interface between (001) facets were lower in energy than those localized at the interface between (101) facets. The spatial distributions of the interfacial trap states were similar between different levels of theory; however, hybrid density functional theory (DFT) predicted the trap states to be deeper than those predicted by DFT within the generalized gradient approximation or by density functional tight binding (DFTB).

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04322

DOI: 10.1021/acs.jpcc.7b04322

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.