TY - JOUR
T1 - The prospect of sensitizing organic dyes attached to the MoS2 surface
T2 - Physical insights from density functional theory investigations
AU - Le, Hung M.
AU - Bui, Viet Q.
AU - Hoang Tran, Phuong
AU - Pham-Tran, Nguyen Nguyen
AU - Kawazoe, Yoshiyuki
AU - Nguyen-Manh, Duc
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - DFT
KW - MoS
KW - Organic dye
UR - http://www.scopus.com/inward/record.url?scp=85012267409&partnerID=8YFLogxK
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U2 - 10.1016/j.cplett.2016.11.007
DO - 10.1016/j.cplett.2016.11.007
M3 - Article
AN - SCOPUS:85012267409
SN - 0009-2614
VL - 667
SP - 290
EP - 295
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -