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EXTMOS Report Summary

Project ID: 646176
Funded under: H2020-EU.

Periodic Reporting for period 1 - EXTMOS (EXTended Model of Organic Semiconductors)

Reporting period: 2015-07-01 to 2016-06-30

Summary of the context and overall objectives of the project

Problem/issue being addressed
Organic semiconductor technology is held up by the time required to develop new materials due to the need to synthesise the materials and fabricate and test devices employing these materials, alongside short device lifetimes.
Importance for society
Extmos will facilitate manufacture of novel, innovative products for use in smart packaging, advertisement and sensing from roll-to-roll, printed and/or deposited approaches, creating a new market in printable organic devices.
Grand societal challenges addressed by the reduced cost of organic devices include: climate action through energy saving, resource efficiency through improved manufacturing, smart transport, health monitoring and improved agriculture through cheap effective sensors
Overall objectives
Our objective is to create a materials model and the related user friendly code that will focus on charge transport in doped organic semiconductors.
We aim to:
Reduce the time to market of:
a) multilayer organic light emitting devices (OLEDs) with predictable efficiencies and long lifetimes.
b) organic thin film transistors and circuits with fast operation.
c) Reduce production costs of organic devices
d) Reduce design costs at circuit level through an integrated model linking molecular design to circuit operation.
This predictive capability allows us to identify dopant host combinations that provide high performance and lifetime. Device lifetime is improved by reduction of the number and/or impact unwanted impurities. In doing so, we will reduce the number of molecules that need to be synthesized and the cost of materials and device fabrication for trial devices.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

The work carried out for WP1 in the first 12 months of the EXTMOS project, was focused on the development of a computational methodology for the creation of mesoscopic samples of organic semiconductors, with lateral size up ~100 nm and a typical dimension of ~106 molecules. Ab-initio formalism has been combined with classical polarizable models. A tight-binding approach to describe the doping mechanism in small molecules and polymeric systems has been shown to work for graphene. Charge transport by molecular superexchange in guest-host systems has been demonstrated. The charge mobility has been found for planar organic molecules which possess a columnar phase.

The first task of WP2 has been achieved, namely middleware that establishes the user requirements for the software provided by Extmos by a systematic and documented approach. This approach employs Workflow active Nodes, WaNos that have been written for codes used in MESO-MORPH and MESO-TRANS and training videos for their use provided.

A large number of measurements have been made in WP3, as outlined in Annex 1 and described in the technical report, that are being used to understand the nature of dopant-host interactions and to validate MESO-EL, MESO-MORPH and MESO-TRANS simulations of doped small molecule OLEDs and polymers. Six publications acknowledge Extmos of which two are in print and one in press. A public website and linked video, an article for the public on OLEDs, a public data depository and a publicly available Modelling Data Form were created. Also a symposium has been co-organised and an application made for a workshop jointly with the H2020 project Mostophos. Management tasks foreseen in Annex 1 have been completed, including frequent and effective internal communications.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

EXTMOS’ ambition to study the local configurations of dopant and host in doped organic semiconductors, OSCs, to understand how the initial charge transfer is accomplished has been achieved through large scale density functional theory and quantum chemistry calculations validated by ab initio theories needed especially for excited states and by experimental spectroscopy studies. Polarization effects accounting for long-range screening have been included by coupling systems modelled by classical molecular mechanics with subsystems using an ab initio quantum mechanical description. A tight-binding approach is being extended to describe the doping mechanism in small molecules and polymeric systems. Doped polymers have been modelled, showing that there are several locations for the dopant within the polymer host, such as in the side chains, that are almost isoenergetic. Morphologies for ≈10^6 molecules have been produced for doped small molecule OSCs using coarse grained molecular dynamics validated by density and microscopy measurements. These morphologies have been used in a kinetic Monte Carlo calculation of charge mobilities using charge transfer rates from a simplified electronic structure formalism and a code with an improved description of charge-charge interactions. Charge mobility predictions will be validated by experimental measurements made during period 1. The Extmos codes are seamlessly linked according to a workflow developed during period 1 using innovative middleware in a systematic and documented approach. Commercial device design software has been included in the EXTMOS package through this middleware.

Modelling capabilities have been achieved that should enable prediction of electronic properties controlling aggregation of dopants, avoiding the generation of trap states, which must be met on the road to rational design of efficient dopants. Progress towards the main anticipated impact of these capabilities, namely rapid deployment of lower-cost advanced doped organic semiconductors through predictive design is strong for the first year of a four year project. On achieving this technological impact, socio-economic impact is achieved through facilitating manufacture of novel, innovative products for use in smart packaging, advertisement and sensing from roll-to-roll, printed and/or deposited approaches, creating a new market in printable organic devices.

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