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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