The prospect of sensitizing organic dyes attached to the MoS2 surface: Physical insights from density functional theory investigations
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-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. |
| Description: | TNS07033 ; CHEMICAL PHYSICS LETTERS Volume: 667 Pages: 290-295 Published: JAN 2017 |
| URI: | http://repository.vnu.edu.vn/handle/VNU_123/28893 http://www.sciencedirect.com/science/article/pii/S0009261416308892 |
| ISSN: | 0009-2614 1873-4448 |
| Appears in Collections: | Bài báo của ĐHQGHN trong Web of Science |
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