In this theoretical study, we employ first-principles calculations to explore the bonding nature of organic dyes on the semiconducting MoS2surface. To achieve good bonding interaction and charge transfer, the [sbnd]COO[rad] residue needs to form ionic bonds with the defected MoS2surface. In the cases of L0 and a newly synthesized dye named as TN1, we observe the manifestation of an in-gap state at −1 eV from the Fermi level, which might enhance photon trapping capability of the complex.
- Organic dye
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry