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Electronic and Transport Properties of Covalent Functionalized Monolayer MoS2 by Ferrocene Derivatives

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Abstract

We have investigated the electronic and transport properties of a series of 2D Fc(X)n–MoS2 (Fc=Fe(Cp)2; X=SiH2, CH2, CH=CH, or C≡C; n = 1 or 2) systems by using ferrocene derivatives Fc(X)n to be grafted onto a MoS2 surface. Calculations have been carried out by density functional theory (DFT) and nonequilibrium Green’s function (NEGF) methods. All these Fc(X)n–MoS2 give type-II heterostructures, and the grafted Fc(X)n behaves as a quantum dot-like group. No matter which Fc(X)n group is introduced, the conductivity is improved. The current magnitudes at a certain bias voltage follow the sequence of Fc(C≡C)-MoS2 ≈ Fc(CH=CH)-MoS2 > Fc(SiH2)2-MoS2 ≈ Fc(SiH2)-MoS2 > Fc(CH2)2-MoS2 ≈ Fc(CH2)-MoS2, corresponding well to the abilities of supplying electrons from the (X)n group to MoS2. The armchair direction exhibits a larger current by about 4 times compared to the zigzag direction. A distinct NDR behavior is found for the Fc(C≡C)-MoS2, meaning that the transport channel can be electrically switched from the off state to the on state, and again turned to the off state.

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Acknowledgements

This work was supported by the National Natural Science Foundations of China (Grant Nos. 51973046, 22108051).

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  1. School of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, China

    Danting Li, Guiling Zhang, Yangyang Hu & Yan Shang

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Li, D., Zhang, G., Hu, Y. et al. Electronic and Transport Properties of Covalent Functionalized Monolayer MoS2 by Ferrocene Derivatives. JOM 75, 603–613 (2023). https://doi.org/10.1007/s11837-022-05494-8

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