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Register a new userCoarse-grained approach to amorphous and anisotropic materials in Kinetic Monte Carlo thin-films growth simulations: a case study of TiO2 and ZnO by Plasma Enhanced Chemical Vapor Deposition
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A Kinetic Monte Carlo model that simulates the growth of thin films under conditions typically encountered in plasma enhanced chemical vapor deposition experiments is presented. The model is intended to reproduce the growth of two different types of materials (amorphous nanocolumnar and anisotropic-polycrystalline) in a coarse-grained fashion. In order to show the advantages and limitations of the model, the microstructure, texture, and scaling properties of TiO2 and ZnO thin-film growth are obtained under several growth conditions and compared with available experimental data obtained by X-Ray Diffraction, analysis of texture coefficients, Atomic Force Microscopy and Scanning Electron Microscopy.
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Nanographitic structures (NGSs) with multitude of morphological features are grown on SiO2/Si substrates by electron cyclotron resonance - plasma enhanced chemical vapor deposition (ECR-PECVD). CH4 is used as source gas with Ar and H2 as dilutants. Field emission scanning electron microscopy, high resolution transmission electron microscopy (HRTEM) and Raman spectroscopy are used to study the structural and morphological features of the grown films. Herein, we demonstrate, how the morphology can be tuned from planar to vertical structure using single control parameter namely, dilution of CH4 with Ar and/or H2. Our results show that the competitive growth and etching processes dictate the morphology of the NGSs. While Ar-rich composition favors vertically oriented graphene nanosheets, H2-rich composition aids growth of planar films. Raman analysis reveals dilution of CH4 with either Ar or H2 or in combination helps to improve the structural quality of the films. Line shape analysis of Raman 2D band shows nearly symmetric Lorentzian profile which confirms the turbostratic nature of the grown NGSs. Further, this aspect is elucidated by HRTEM studies by observing elliptical diffraction pattern. Based on these experiments, a comprehensive understanding is obtained on the growth and structural properties of NGSs grown over a wide range of feedstock compositions.
Controlled anisotropic growth of two-dimensional materials provides an approach for the synthesis of large single crystals and nanoribbons, which are promising for applications as low-dimensional semiconductors and in next-generation optoelectronic devices. In particular, the anisotropic growth of transition metal dichalcogenides induced by the substrate is of great interest due to its operability. To date, however, their substrate-induced anisotropic growth is typically driven by the optimization of experimental parameters without uncovering the fundamental mechanism. Here, the anisotropic growth of monolayer tungsten disulfide on an ST-X quartz substrate is achieved by chemical vapor deposition, and the mechanism of substrate-induced anisotropic growth is examined by kinetic Monte Carlo simulations. These results show that, besides the variation of substrate adsorption, the chalcogen to metal (C/M) ratio is a major contributor to the large growth anisotropy and the polarization of undergrowth and overgrowth; either perfect isotropy or high anisotropy can be expected when the C/M ratio equals 2.0 by properly controlling the linear relationship between gas flux and temperature.
Crystallization is a key for ferroelectricity which is a collective behavior of microscopic electric dipoles. On the other hand, uncontrolled crystallization leads to uneven morphology and random crystal orientations, which undermines the application potential of ferroelectric thin films. In this work, we introduce a film fabrication method of low-temperature physical vapor deposition followed by restrained crystallization, with electrical properties monitored in real-time by in situ measurements. This method was adopted to fabricate films of 2-methylbenzimidazole (MBI), whose molecule crystals are proton-transfer type biaxial ferroelectrics and tend to grow into a hedgehog-shaped spherulites morphology. The in situ measurements confirm that the crystallization, corresponding to a clear transition of physical properties, occurs dominantly during post-deposition warming. This enables the fabrication of micron-thick films in disk-shaped morphology with one polarization axis aligned along the out-of-plane direction, while the measured spontaneous polarization and coercive field are comparable to the single-crystal values. These results mark an important advancement of film growth that is expected to benefit widely the fabrication of molecular materials films whose functional properties hinge on crystallization to achieve desirable morphology and crystallinity.
Uniform single layer graphene was grown on single-crystal Ir films a few nanometers thick which were prepared by pulsed laser deposition on sapphire wafers. These graphene layers have a single crystallographic orientation and a very low density of defects, as shown by diffraction, scanning tunnelling microscopy, and Raman spectroscopy. Their structural quality is as high as that of graphene produced on Ir bulk single crystals, i.e. much higher than on metal thin films used so far.
We demonstrate control of the carrier density of single phase anatase TiO2 thin films by nearly two orders of magnitude by modulating the growth kinetics during pulsed laser deposition, under fixed thermodynamic conditions. The resistivity and the intensity of the photoluminescence spectra of these TiO2 samples, both of which correlate with the number of oxygen vacancies, are shown to depend strongly on the growth rate. A quantitative model is used to explain the carrier density changes.
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