Abstract: INTERSECT is conceived to provide new instruments and services to the community of materials and device modeling in the form of data, codes, expertise and interoperable solutions for the development of disruptive electronics. To this end, INTERSECT aims at establishing a high-level informatics infrastructure to manage the data produced by the Interoperable Materials-To-Device (IM2D) simulation box through the interconnection of three main engine codes: Quantum ESPRESSO (QE) and SIESTA, both being software tools for quantum mechanical modeling of materials, and Ginestra^TM, for atomistic and continuum modeling of electronic devices. IM2D combines these tools to achieve a predictive level of accuracy for the performance of the actual device from first-principles quantum mechanical simulations. The AiiDA and SimPhoNy softwares are at the core of such interoperability Hub (iHub). The former is a Python infrastructure supporting different codes through plugins for automated design and implementation of complex workflows and task tracking, while capable to store the full provenance of each object in a tailored database. The latter is a Python-framework offering semantic interoperability to third party tools, such as simulation-, data-storage- and data-transformation-backends. Ontology domains in common Resource Description Framework (RDF)-formats can be installed in the core component (osp-core), so that their entities can be instantiated on a script-basis, interconnected among each other and deliver information to syntactic data structures through osp-wrappers. The connection to public repositories and to a repository of repositories (a catalogue) is handled by a gateway to the Application Programming Interface (API) known as OPTIMADE, briefly described in the present deliverable.

Within this multilevel computational framework, data and data pipeline are of paramount relevance. Most relevant definitions, formats and data schema implemented within the INTERSECT project have been described in the First Data Management Plan (FDMP), Deliverable D4.2, submitted at M7 (July 2019). The present deliverable focuses on updates and new implementations not included in the first report. In the following, we first describe the aspects related to the access of data from public repositories by means of the OPTIMADE API gateway-client though AiiDA. Furthermore, the details of interfacing SimPhoNy and Ginestra^TM have been worked out more in detail in order to semantically enrich the IM2D toolbox. By differentiating the workflow parameters into multiple degrees of difficulty, the intersection will also provide features for upscaling the Ginestra^TM– Graphical User Interface (GUI) in terms of higher flexibility and usability for operators with varying scientific background. Finally, we briefly describe the recent actions adopted to assure the security of data and code sources in the development of the IM2D code.

Info & Download: F. Aquilante, et al. (2021): Data Management Plan Assessment and Revision. D4.6 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, CNR, Modena, Italy.

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Abstract:  INTERSECT project is developing an industry-ready integrated, standardized, interoperable software platform called Interoperable Materials to Device (IM2D). IM2D will integrate some of the most used open-source materials modelling codes, Quantum ESPRESSO (QE) and SIESTA, with models and modelling software for emerging devices (GinestraTM) via the SimPhoNy infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface.
The scope of Deliverable 3.3 and the Task 3.5 is to evaluate the IM2D box effectiveness during the project enabling the continuous improvement of the platform. This document considers the adoption of the ISO 9126 model for selecting a subset of quality criteria, called Figure of Merit (FOM), appropriate for IM2D user evaluation. A User Survey has been created to collect user feedback. Since IM2D is still in its initial development stage, not all ISO 9126 criteria may be applied yet, and only partial evaluation tests can be actually carried out. Rather, the identification of such self-evaluation criteria from the very beginning of the implementation process allows us to reach the highest quality standards in software production, along the guidelines of Ref. [1] and discussed in deliverable D1.2 (M6). The data collected here will be analyzed during the review of the INTERSECT analytic user’s feedback based on a set of Figures of Merit, which will test also the performances and the quality of the results produced by the IM2D box.

Info & Download: V. Lunardelli, D. Tomerini, N. Marzari, A. Calzolari, and A. Padovani (2020): First report on IM2D box evaluation through user feedback based on the FOMs. Deliverable D3.3 of the H2020 project INTERSECT (final version as of 28/07/2020). EC grant agreement no: 814487, AMAT, Reggio Emilia, Italy.

Abstract: This document provides a description of the use of the device cycle of the IM2D Simulation box to extract material and defect properties from the interpretation of the electrical current-voltage (I-V) characteristics measured on Ovonic Threshold Switching (OTS) selector devices. The task activities rely on the use of the Defect Discovery Tool (DDT) functionalities implemented into AMAT proprietary GinestraTM platform, that are specifically developed to extract intrinsic material/device properties (bandgap, thicknesses) and characteristics of the defects (thermal ionization and relaxation energies, distribution within the bandgap) from electrical measurements. Further details on DDT can be found in Sec 3.2 of Deliverable 3.1.
DDT functionalities are applied to current-voltage and conductance-voltage (G-V) characteristics measured on GeSe-based OTS devices with different thicknesses (10nm and 20nm) and compositions (Ge60Se40 and Ge50Se50). Capacitance-Voltage characteristics (C-V) are used to provide an estimation of the relative dielectric permittivity of the GeSe film. All devices and electrical measurements are provided by the IMEC unit.
Consistent results are obtained for all the considered samples. Derived material parameters (band-gap and relative dielectric permittivity) well agree with reports in literature and with the Density Functional Theory (DFT) calculations performed within the project and presented in this Deliverable. An increase of GeSe band-gap is observed as the Ge content of the film is reduced (from Ge60Se40 to Ge50Se50).
The experimental I-V characteristics and their temperature dependence are well explained by a trap-assisted carrier transport, occurring through a defect-band located close to the GeSe valence band minima. The traps energy levels (within the band-gap) extracted with the DDT functionalities are found to be in good agreement with the values reported in Selenium vacancies (VSe) literature. However, a precise identification of the defect atomic structure is not straightforward, since the value of the relaxation energy cannot be unambiguously identified.

Info & download: A. Padovani, S. Clima, B. Kackzer, L. Medondjio, X. He, P. Ordejón, and A. Calzolari (2020): Atomic defect properties from the electrical measurements on GeSe OTS selectors. Deliverable D3.2 of the H2020 project INTERSECT (final version as of 28/07/2020). EC grant agreement no: 814487, Applied Materials, Reggio Emilia, Italy.

Executive summary: This document provides a description of the use of the device cycle of the IM2D Simulation box to extract material and defect properties from the interpretation of the electrical data measured on ferroelectric devices.
The task activities rely on the use of the Defect Discovery Tool (DDT) functionalities implemented into AMAT proprietary Ginestra^TM platform, which are specifically developed to extract intrinsic material/device properties (e.g. bandgap, thicknesses, etc.) and characteristics of the defects (e.g. thermal ionization and relaxation energies, distribution within the bandgap) from electrical measurements.
DDT functionalities are applied to current-voltage and threshold voltage shifts (ΔV_T) characteristics measured respectively on Silicon-Ferroelectric-Silicon (SFS) capacitors and high-k/metal gate (HKMG) ferroelectric transistors with doped FE-HfO₂. Devices and electrical measurements are provided by IMEC and FMC units.
Consistent results are obtained for the data and devices considered and show that both charge transport and ΔV_T are originated by a different trap state with respect to the ones typically reported for conventional HfO₂. The similarities found between the properties extracted using the DDT for the defects in doped HfO₂ of both SFS and HKMG devices suggest that these traps may be related to specific features of the FE-HfO₂ structure that are at the bases of the ferroelectricity in this material.

Info & Download: Padovani, A., Ocker, J., Kaczer, B., Calzolari, A. (2020): “Atomic defect properties from the electrical measurements on FE-HfO₂-devices. Deliverable D3.1 of the H2020 project INTERSECT” (final version as of 30/01/2020), EC grant agreement no: 814487, Applied Materials, Reggio-Emilia, Italy.

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Executive summary: This report describes the initial design of Graphical User Interface (GUI) that will be developed within INTERSECT, as front-end of the Interoperable Material-To-Device Simulation Box (IM2D). The realization of the IM2D GUI is based on the semantic upscale of the native GUI of the GinestraTM code, which is one of the main components (for device modelling) of the entire infrastructure. The GUI is conceived to support both the material exploration and device modelling, depending on the user’s need.
Two implementations schemes have been considered and discussed in the following Section. The Ginestra GUI has been upscaled for IM2D purposes by including functions for the ‘material on demand’ data generation, through the Ginestra-AiiDA plugin that allows for the direct communication between Ginestra and the DFT engine codes through the AiiDA connection (see also Sec. 4.1 of Deliverable D3.3). Depending on the user profiles, namely persona (see definition in Deliverable D1.1), and their specific computational needs (see “high-level requirements” in Deliverable D1.4), different kinds of access to IM2D have been planned, through local or on cloud installations of the infrastructure. We explored the latter solution by integrating the Ginestra GUI within MarketPlace digitalization hub, through SimPhoNy-remote solution.
The rest of the document is organized as follow: Section 1 describes the main objectives and ideas at the basis of the GUI design. Section 2 describes the work plan for the GUI design. Sections 3 and 4 briefly report on the main initial tools we considered for the IM2D GUI preparation and its integration to Marketplace, namely the GinestraTM GUI and SimPhoNyremote, respectively. Section 5 presents a first preliminary example of integration of the existing GUI to MarketPlace.

Info & download: J. F. Morgado, A. Padovani, C. Rosati, A. Calzolari, and A. Hashibon (2020): GUI design and setup D1.5 of the H2020 project INTERSECT (final version as of 30/07/2020). EC grant agreement no: 814487, CNR, Modena, Italy.

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