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Register a new userDeep-Learning-Enabled Fast Optical Identification and Characterization of Two-Dimensional Materials
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Advanced microscopy and/or spectroscopy tools play indispensable role in nanoscience and nanotechnology research, as it provides rich information about the growth mechanism, chemical compositions, crystallography, and other important physical and chemical properties. However, the interpretation of imaging data heavily relies on the intuition of experienced researchers. As a result, many of the deep graphical features obtained through these tools are often unused because of difficulties in processing the data and finding the correlations. Such challenges can be well addressed by deep learning. In this work, we use the optical characterization of two-dimensional (2D) materials as a case study, and demonstrate a neural-network-based algorithm for the material and thickness identification of exfoliated 2D materials with high prediction accuracy and real-time processing capability. Further analysis shows that the trained network can extract deep graphical features such as contrast, color, edges, shapes, segment sizes and their distributions, based on which we develop an ensemble approach topredict the most relevant physical properties of 2D materials. Finally, a transfer learning technique is applied to adapt the pretrained network to other applications such as identifying layer numbers of a new 2D material, or materials produced by a different synthetic approach. Our artificial-intelligence-based material characterization approach is a powerful tool that would speed up the preparation, initial characterization of 2D materials and other nanomaterials and potentially accelerate new material discoveries.
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In materials science and engineering, one is typically searching for materials that exhibit exceptional performance for a certain function, and the number of these materials is extremely small. Thus, statistically speaking, we are interested in the identification of *rare phenomena*, and the scientific discovery typically resembles the proverbial hunt for the needle in a haystack.
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending and generalizing crystal graph convolutional neural networks to systems with planar periodicity, and train an ensemble of models to predict thermodynamic, mechanical, and electronic properties. To demonstrate the utility of this approach, we carry out a screening of nearly 45,000 structures for two largely disjoint applications: namely, mechanically robust composites and photovoltaics. An analysis of the uncertainty associated with our methods indicates the ensemble of neural networks is well-calibrated and has errors comparable with those from accurate first-principles density functional theory calculations. The ensemble of models allows us to gauge the confidence of our predictions, and to find the candidates most likely to exhibit effective performance in their applications. Since the datasets used in our screening were combinatorically generated, we are also able to investigate, using an innovative method, structural and compositional design principles that impact the properties of the structures surveyed and which can act as a generative model basis for future material discovery through reverse engineering. Our approach allowed us to recover some well-accepted design principles: for instance, we find that hybrid organic-inorganic perovskites with lead and tin tend to be good candidates for solar cell applications.
Two-dimensional (2D) materials and their heterostructures, with wafer-scale synthesis methods and fascinating properties, have attracted numerous interest and triggered revolutions of corresponding device applications. However, facile methods to realize accurate, intelligent and large-area characterizations of these 2D structures are still highly desired. Here, we report a successful application of machine-learning strategy in the optical identification of 2D structure. The machine-learning optical identification method (MOI method) endows optical microscopy with intelligent insight into the characteristic colour information in the optical photograph. Experimental results indicate that the MOI method enables accurate, intelligent and large-area characterizations of graphene, molybdenum disulphide (MoS2) and their heterostructures, including identifications of the thickness, the existence of impurities, and even the stacking order. Thanks to the convergence of artificial intelligence and nanoscience, this intelligent identification method can certainly promote the fundamental research and wafer-scale device application of 2D structures.
With unique distorted 1T structure and the associated in-plane anisotropic properties, mono- and few-layer ReX2 (X=S, Se) have recently attracted particular interest. Based on experiment and first-principles calculations, we investigate the fracture behavior of ReX2. We find that the cleaved edges of ReX2 flakes usually form an angle of ~120{deg} or ~60{deg}. In order to understand such phenomenon, we perform comprehensive investigations on the uniaxial tensile stress-strain relation of monolayer and multi-layer ReX2 sheets. Our numerical calculation shows that the particular cleaved edges of ReX2 flakes are caused by unique anisotropic ultimate tensile strengths and critical strains. We also calculate the stress-strain relation of WTe2, which explains why their cleaved edges are not corresponding to the principle axes. Our proposed mechanism about the fracture angle has also been supported by the calculated cleavage energies and surface energies for different edge surfaces.
The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric field effect transistors and memristors. The functionality of ferroelectrics depends critically on the dynamics of polarization switching in response to an external electric/stress field. Unlike the switching dynamics in bulk ferroelectrics that have been extensively studied, the mechanisms and dynamics of polarization switching in 2D remain largely unexplored. Molecular dynamics (MD) using classical force fields is a reliable and efficient method for large-scale simulations of dynamical processes with atomic resolution. Here we developed a deep neural network-based force field of monolayer In$_2$Se$_3$ using a concurrent learning procedure that efficiently updates the first-principles-based training database. The model potential has accuracy comparable with density functional theory (DFT), capable of predicting a range of thermodynamic properties of In$_2$Se$_3$ polymorphs and lattice dynamics of ferroelectric In$_2$Se$_3$. Pertinent to the switching dynamics, the model potential also reproduces the DFT kinetic pathways of polarization reversal and 180$^circ$ domain wall motions. Moreover, isobaric-isothermal ensemble MD simulations predict a temperature-driven $alpha rightarrow beta$ phase transition at the single-layer limit, as revealed by both local atomic displacement and Steinhardts bond orientational order parameter $Q_4$. Our work paves the way for further research on the dynamics of ferroelectric $alpha$-In$_2$Se$_3$ and related systems.
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