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First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations.

ABSTRACT: In the present paper, the nature of electronic states and transport properties of nanostructured flower-like molybdenum disulphide grown by hydrothermal route has been studied. The band structure, electronic nature of charge, thermodynamics and the limit of phonon scattering through density functional theory (DFT) has also been studied. The band tail states, dynamics of trap states and transport of carriers was investigated through intensive impedance spectroscopy analysis. The direct fingerprint of density and band tail state is analyzed from the capacitance plot as capacitance reflects the capability of a semiconductor to accept or release the charge carriers with a corresponding change in its Fermi potential levels. A recently introduced infrared photo-carrier radiometry and density functional perturbation theory (DFPT) techniques have been used to determine the temperature dependence of carrier mobility in flower type-MoS2. The present study illustrates that a large amount of trapped charges leads to an underestimation of the measured effective mobility and the potential of the material. Thus, a continuous engineering effort is required to improve the quality of fabricated nanostructures for its potential applications.

SUBMITTER: Pandey K

PROVIDER: S-EPMC5018888 | biostudies-other | 2016

REPOSITORIES: biostudies-other

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First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations.

Pandey Kavita K Yadav Pankaj P Singh Deobrat D Gupta Sanjeev K SK Sonvane Yogesh Y Lukačević Igor I Kim Joondong J Kumar Manoj M

Scientific reports 20160912

In the present paper, the nature of electronic states and transport properties of nanostructured flower-like molybdenum disulphide grown by hydrothermal route has been studied. The band structure, electronic nature of charge, thermodynamics and the limit of phonon scattering through density functional theory (DFT) has also been studied. The band tail states, dynamics of trap states and transport of carriers was investigated through intensive impedance spectroscopy analysis. The direct fingerprin ...[more]

PMID: 27615369

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Project description:Layered materials, such as MoS2, are being intensely studied due to their interesting properties and wide variety of potential applications. These materials are also interesting as supports for low-dimensional metals for catalysis, while recent work has shown increased interest in using 2D materials in the electronics industry as a Cu diffusion barrier in semiconductor device interconnects. The interaction between different metal structures and MoS2 monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row transition metals, as well as Ag and Au. However, most studies have examined single-atom adsorption or adsorbed nanoparticles of noble metals. This means there is a knowledge gap in terms of thin film nucleation on 2D materials. To begin addressing this issue, we present in this paper a first-principles density functional theory (DFT) study of the adsorption of small Cu n (n = 1-4) structures on 2D MoS2 as a model system. We find on a perfect MoS2 monolayer that a single Cu atom prefers an adsorption site above the Mo atom. With increasing nanocluster size the nanocluster binds more strongly when Cu atoms adsorb atop the S atoms. Stability is driven by the number of Cu-Cu interactions and the distance between adsorption sites, with no obvious preference towards 2D or 3D structures. The introduction of a single S vacancy in the monolayer enhances the copper binding energy, although some Cu n nanoclusters are actually unstable. The effect of the vacancy is localised around the vacancy site. Finally, on both the pristine and the defective MoS2 monolayer, the density-of-states analysis shows that the adsorption of Cu introduces new electronic states as a result of partial Cu oxidation, but the metallic character of Cu nanoclusters is preserved.

Dataset Information

First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations.

Publications

First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations.

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