Project

Electronic properties of Covalent Organic Frameworks from advanced first-principles simulations

Duration
01 October 2016 → 30 September 2020
Funding
Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Applied mathematics in specific fields
    • Astronomy and space sciences
    • Atomic and molecular physics
    • Classical physics
    • Condensed matter physics and nanophysics
    • Materials physics
    • Mathematical physics
    • Quantum physics
Keywords
COFs photocatalysis Electronic properties
 
Project description

Covalent Organic Frameworks (COFs) are a class of crystalline materials which consist solely of
organic building units. Bipyridine-based COFs offer the possibility to post-functionalize the host material with photocatalytic active metal complexes. To understand the factors controlling the catalytic active function, state-of-the-art theoretical methods will be used to predict optical band gaps, band structure and charge distributions.