Issue 40, 2014

Tuning electronic and optical properties of MoS2 monolayer via molecular charge transfer

Abstract

Density functional theory computations were performed to investigate the adsorption of four organic molecules, including tetracyanoquinodimethane (TCNQ), tetracyanoethylene (TCNE), tetrathiafulvalene (TTF) and benzyl viologen (BV) on the basal plane of MoS2 monolayer (MoS2ML). There mainly exist non-covalent weak interactions between these organic molecules and MoS2ML with considerable charge transfer. Due to the adsorption of organic molecules, the band gap of MoS2ML can be efficiently reduced as the flat molecular levels lie in the band gap region of MoS2ML. Moreover, the adsorption of TCNQ can significantly enhance the optical absorption of MoS2ML in the infrared region of solar spectrum, whereas the adsorption of other molecules has negligible effect on the optical properties of MoS2ML. Our computations provide a flexible approach towards tuning the electronic and optical properties of MoS2ML.

Graphical abstract: Tuning electronic and optical properties of MoS2 monolayer via molecular charge transfer

Supplementary files

Article information

Article type
Paper
Submitted
16 jul 2014
Accepted
12 avg 2014
First published
13 avg 2014

J. Mater. Chem. A, 2014,2, 16892-16897

Tuning electronic and optical properties of MoS2 monolayer via molecular charge transfer

Y. Jing, X. Tan, Z. Zhou and P. Shen, J. Mater. Chem. A, 2014, 2, 16892 DOI: 10.1039/C4TA03660C

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