Periodic Reporting for period 1 - INTERSECT (Interoperable Material-to-Device simulation box for disruptive electronics)
Reporting period: 2019-01-01 to 2020-07-31
Information-and-communication technologies have been historically powered by silicon, with development and production taking place mostly in the United States and in Asia. The current and major worldwide drive for big data, machine learning, and quantum computing will push away from this all-silicon platform, and provide a unique opportunity and a clean slate for European industry to rapidly deploy novel technologies based on innovative materials and devices. Leadership requires fast exploration of materials’ properties (e.g. memory effects for memristive computing), linking properties to performance in unexplored architectures, and assessing their business potential. This calls for the innovative tools for the investigation of materials at the device level. Materials modelling can efficiently contribute to this process reducing the experimental trials and fostering efficient top-down and bottom-up design paradigms.
INTERSECT wants to leverage European leadership in materials’ modelling software and infrastructure to provide industry-ready integrated solutions that are fully compliant with a vision of semantic interoperability driven by standardized ontologies. Starting from a set of stand-alone models and codes relevant to disruptive electronics, IM2D conjugates the advantages of both material and device-driven software, connecting the properties of materials at the atomistic level to the electrical behavior of devices, including variability and reliability at the statistical level. The result is an interoperable, automated, and integrated simulation box that allows the user to manage codes, calculations, and input/output, and to establish the dynamical paths and causes/dependencies among data and simulations, i.e. controlling the modelling pipeline among the entire ecosystem. Testing, validation, and standardization take place together with industrial partners within the field of storage-class memories for neuromorphic computing.
One activity line has been dedicated to the design (WP1) and the initial implementation (WP2) of the IM2D infrastructure, which is the core of the project. This included the identification of the main physical parameters for coupling-and-linking, the development of an INTERSECT-extension of the European Material Modelling Ontology, the definition of electronics-driven user cases and user stories, the implementation of plugin for code interoperability (AiiDA-GinestaTM, AiiDA-QuantumEspresso, AiiDA-SIESTA), the realization of automated workflows for materials data on demand (e.g. bandgap, effective mass, defect formation enthalpy), the setup of a GUI integrable with digital Materials Marketplace.
A second activity line focused on the development of disruptive electronics (WP3) and the joint application of electronic (DFT based) and device-oriented models, along with the corresponding experimental counterpart, to two pilot problems: (1) the development of material/device solutions for novel ultra-low power ferroelectric HfO2-based logic and memory devices, and (2) Ovonic-Threshold Switching (OTS) materials for selector applications.
Finally, in view of the industrial application of the project outcomes, we organized an extensive exploitation strategy (WP4), which allowed us to identify the potential end-users (industrial and academic) of the IM2D platform, and their specific needs, paving the way to the creation of a business model. This involved the analysis of the actual semiconductor and software markets, the definition of a business plan/strategy and of a data plan, the setup of tools for innovation management, the dissemination & communication of the project activity/results.
INTERSECT intends to drive the uptake of materials modelling software in industry, bridging the gap between academic innovation and industrial production, with a goal of accelerating the process of materials selection and device design and deployment. At present, no other tools on the market combine the highest levels (quantum mechanical) of materials modelling and the simulation of advanced electronic devices and memories. IM2D is conceived to bring materials modelling to the heart of industrial business decision-making levels, allowing industry to rapidly build custom-designed integrated materials modelling apps and data-driven business decision systems, reducing the costs and time to market. In particular, The IM2D (meta)data can be exploited by end-users for a direct comparison with experiments or as input for other industrial simulation tools in the generation of a hierarchical code chain for the modelling of multilevel architectures or circuits. This means a significant reduction of screening by experiment and a minimization of the lab tests, with a consequent reduction of the costs. Moreover, the high level of interoperability constitutes a key step in the simplification and automation of the simulation process, shifting the complexity of the problem from the front-end level and thus reducing the level of expertise required by the industrial user. These characteristics make IM2D a unique tool well beyond the present state-of-the-art in materials modelling, and assure a privileged position of IM2D for diffusion in the semiconductor field and (in perspective) for its commercialization.