We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Electronic and Transport Properties of Covalent Functionalized Monolayer MoS<sub>2</sub> by Ferrocene Derivatives.
- Authors
Li, Danting; Zhang, Guiling; Hu, Yangyang; Shang, Yan
- 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.
- Subjects
FERROCENE derivatives; GREEN'S functions; QUANTUM groups; DENSITY functional theory; MONOMOLECULAR films; FERROCENE
- Publication
JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2023, Vol 75, Issue 3, p603
- ISSN
1047-4838
- Publication type
Article
- DOI
10.1007/s11837-022-05494-8