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Multiscale modelling and characterization to optimize the manufacturing processes of Organic Electronics materials and devices

Periodic Reporting for period 1 - CORNET (Multiscale modelling and characterization to optimize the manufacturing processes of Organic Electronics materials and devices)

Reporting period: 2018-01-01 to 2019-06-30

"CORNET is an ambitious project that is funded under the H2020 Call NMBP-07-2017, that developed a unique EU Open Innovation Environment (OIE) covering the triangle of manufacturing, modelling and experimentation in order to optimize the Organic/Large Area Electronic (OE) materials, materials behaviour and nano-devices (OPVs, PPVs, OLEDs) manufacturing processes by linking the nanostructure features with the macroscopic functionality through multiscale (nano- to macro-) characterization and modelling. This will strongly impact the fast and reliable development of new materials, devices and will enable control of the related production processes (R2R printing and gas transport (OVPD)) to fabricate tailored OE devices and systems to demonstrate to industrial applications (e.g. automotive, greenhouses).

The project objectives are the following:

#1: Develop an effective Open Innovation Environment (OIE) connecting world-class industrial, academic & research experts in Manufacturing, Multiscale Characterization & Modelling, for optimization of OE materials, materials behaviour and process optimization and for reliable database, citable protocols and contribution to standards (TRL4)

#2: Multiscale Characterization & Modelling to Optimize OE materials & devices fabrication and Validation of materials models for faster development cycle and time-to-market. (TRL4)
The project will perform multiscale characterization (optical, electrical, structural) and modelling (DFT, MD, Mesoscopic, Compact, Empirical, Simulation), to optimize the fabrication of OE nanomaterials (organic semiconductors, transparent electrodes, perovskites) and OE devices (OPVs, PPVs, OLEDs).

#3: Optimization of the fabrication of OPV, PPV and OLED Devices by R2R Printing and OVPD Manufacturing Processes in terms of reliability, homogeneity of OE devices properties and performance, and control of OE devices properties. (TRL5)

#4: Efficient large scale Fabrication of tailored (OPV, PPV, OLED) nano-devices by R2R printing and OVPD processes and Demonstration to Industrial applications (TRL6). These are: a) automotive applications by CRF, and b) Mediterranean Greenhouses
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During the first Reporting Period (01/01/2018-30/06/2019), the partners have proceed according to the workplan and performed all foreseen activities with minor deviations.

The main results achieved so far, include the following:
- Successful establishment of specifications for the Roll-to-Roll printing and Organic Vapour Phase Deposition (OVPD) manufacturing processes, OE nanomaterials and devices architectures, and multiscale characterization and modelling techniques
- Definition of the metadata and protocols to enable traceability and data interpretation. Partners have decided to adopt existing metadata structures such as MODA and CHADA that have been created for multiscale modelling from the EU clusters EMMC, EMCC.
- Development of the CORNET OIE Database and population of OE material and device characterization and modelling data facilitated with customized importers
- Development of the CORNET OIE Platform (https://www.cornet-project.eu/oie/)
- Development of OPV devices of efficiency of 11.9 % (small scale devices), 5% (fully printed large scale devices), fully printed PPVs of 6.5% PCE on printed flexible PPVs and successful correlation of layer properties of device structure with the device’s performance
- Development of a self-consistent modelling and optimization platform for organic electronic (OE) nanomaterials and devices through a hierarchical multiscale modelling protocol that includes quantum mechanical, classical atomistic, coarse grained and statistical electronic transport calculations.
- Full electro-optical device simulations for OPVs and OLEDs to fit device parameters such as sheet resistance or ideality factor of the local coupling law to experimental data
- The characterization results from WP3 and modelling from WP4 were used to identify the corresponding protocols that yield advanced material models and parameters which can reliably predict material and device performance
- Optimization of lab-scale OPV and PPV processes and parameters to enhance the device performance through better morphology of the active layer.
- The partners have collaborated with existing European Clusters (e.g. EMCC, EMMC) as well as with other H2020 projects (e.g. OYSTER, MMAMA) to promote the activities of CORNET and to establish links for harmonization of activities
The project results during the 1st reporting period proved that the validation of the experimental data from the optical, electrical, and structural characterization of OE nanomaterials by ex-situ and most importantly by in-line metrology methods, with the results from the multiscale modelling, can have a strong benefit for the optimization of the manufacturing processes of complex materials, devices and products that consist of complicated architectures of sensitive nanolayers to build highly efficient OE devices.

The development of the CORNET OIE activities for combined and validated modelling and characterization activities will unleash the huge potential of OPVs and OLEDs in consumer applications and will enable Industrial Growth in Europe. Also, such manufacturing processes will demonstrate a strong productivity improvement in regards to conventional processes that will enable them to remain commercially competitive for multiple application areas.

The CORNET advances on the modelling and characterization of OE nanomaterials and devices are expected to increase the speed of the development of new materials and new device architectures. The CORNET multiscale modelling approach can be applied to other materials systems, providing insights on the performance of the final devices. Also, the characterization tools and methodologies for in-line and real-time metrology (as well as for ex-situ metrology) that are combined through the CORNET OIE, can provide additional information on the properties of the different OE nanomaterials, which can reduce the duplication of work and speed up the development of new materials. The OIE Database and Platform will become centers and hubs of reference for the EU stakeholders specialized in the materials synthesis and process development, which will benefit from established correlations between the structure and final properties of materials.

In addition, the CORNET has connected with other H2020 projects (such as the OIE projects OYSTER and MMAMA) as well as from the EU networks such as EMMC, EMCC, EPPN and EFFRA. This will open the way and ensure that the structure and metadata of the developed characterization and modelling protocols performed in CORNET will be harmonized with other developed solutions, ensuring the acceptance beyond the CORNET consortium.
The developed modelling and characterization protocols can be applied for other nanomaterials, such as inorganic, nanoparticles, copolymers, small molecules, etc. Moreover, the CORNET approaches and protocols, are applicable to devices for applications in Energy, Photonics, Textiles, Construction, Health, Medicine, Space, etc.
Finally, the developed characterization and modelling protocols of CORNET will contribute to the roadmap of future pre-standardization activities.
CORNET OIE Environment Concept
CORNET Consortium & Review Meeting at M18
CORNET OIE Platform