The prospect of sensitizing organic dyes attached to the MoS2 surface: Physical insights from density functional theory investigations
http://repository.vnu.edu.vn/handle/VNU_123/28893 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 ACOO 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. Title: The prospect of sensitizing organic dyes attached to the MoS2 surface: Physical insights from density functional theory investigations Authors: Le, Hung M Bui, Viet Q. Tran Phuong Hoang Keywords: Organic dye MoS2 DFT Issue Date: 2017 Publisher: ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS Citation: ISIKNOWLEDGE Abstract: In this theoretical study, we employ first-pri...