The prospect of sensitizing organic dyes attached to the MoS2 surface: Physical insights from density functional theory investigations

Hung M. Le, Viet Q. Bui, Phuong Hoang Tran, Nguyen Nguyen Pham-Tran, Yoshiyuki Kawazoe, Duc Nguyen-Manh

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)290-295
Number of pages6
JournalChemical Physics Letters
Volume667
DOIs
Publication statusPublished - 2017

Keywords

  • DFT
  • MoS
  • Organic dye

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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