APPLICATION NOTE

LiveDesign for
Organic Electronics
Combining Molecular Modeling,
Machine Learning, and Enterprise
Informatics to Accelerate R&D
Schrödinger’s LiveDesign is a flexible, cloud-native working environment to democratize
digital design processes for new materials and improved formulations across R&D teams.
From a single web-based platform, teams can access physics-based modeling, advanced
cheminformatics, chemistry-informed machine learning, virtual design and analysis
technologies, and project data.
With features designed specifically for organic electronics, scientists can leverage the powerof LiveDesign at every stage of the OLED materials R&D process: ideation, execution, data
analysis and processing, data storage, and project management.

One-click access to powerful molecular and thinfilm simulations and machine learning workflows

Intuitive visualization of materials chemistry anddevice performance•

Accurately predict optoelectronic propertiesof materials with just one click using
automated workflows•

Visualize device configuration using experimental orcomputer-simulated data•

Explore vast chemical space with large-scale
screening of properties using integrated machinelearning technologies•

Gain insights into device architecture andperformance to speed up decision-making processes
and accelerate R&D timelines

Plug-and-play with 3rd party data and scripts for
efficient data management and processing•

Automatically import experimental data from
ELN/database•

Complement any 3rd party/in-house programs/
scripts e.g. python, bash, perl, etc.

•

Enable flexible visualization of complex datasets
through forms view

Real-time collaborative management of materials
chemistry and device data•

Securely and instantly share large-scale chemistrydata across teams and partners to foster
collaboration, empower innovation, and facilitate
improved decision-making†Data reference: doi/ abs/10.1002/ adom.202000727

CASE STUDY: LEVERAGING LIVEDESIGN TO DESIGN BETTER ORGANIC ELECTRONICS, FASTER

High-throughput screening of hole transport materials
for QLEDs with easy-to-use, automated workflows
Solution-processed colloidal quantum dot light-emitting
diodes (QLEDs) have garnered significant attention for
optoelectronic applications. Nevertheless, the widespread
adoption of QLED devices faces significant hurdles. Theenergy level mismatch between commonly used quantum
dots (QDs) and traditional hole transport materials (HTMs)
leads to an imbalance in charge carriers within the lightemitting layer (EML) and thus lower efficiency of OLED
devices. In this study, we utilize high-throughput density
functional theory (DFT) calculations on an extensive
materials library comprising approximately 9,000
candidates to identify potential materials characterized bydeep HOMO levels.

For high-throughput screening of the 9,000 compound
library, we employed an automated workflow available in
LiveDesign. First, we selected the compounds with holereorganization energies less than 0.2 eV, see upper-right plotin Figure 1. Next, LiveDesign enables narrowing down ourmaterials search further to those with a deep HOMO level(< -6.4 eV), and high LUMO level (> -3.0 eV), see lower-rightplot in Figure 1. We search for materials with LUMO levels
higher than -3.0 eV to ensure a significant energy mismatchwith the conduction band of QDs (−4.0 eV), blocking electron
injection from the light-emitting layer to the HTM. The
chemical structures and properties of the top candidates areshown in the left panel in Figure 1.

Schrödinger’s LiveDesign enables high-throughput quantum
mechanical calculations for materials libraries of any size topredict their optoelectronic properties. One-click simulation
execution allows an automated physics-based estimationof key electronic properties such as orbital energies andreorganization energies. The HOMO energies from DFT
predictions as compared to experimental measurements fora set of known molecular compounds aligned well (R2=0.93),
validating the DFT method, ensuring robust and accurate
predictions of the orbital energies.

Flexible visualization of complex datasets enables fast
processing of big data, accelerating characterization andselection of promising candidates for post-processing
investigation and further experimentation. LiveDesignempowers you with multi-parameter analysis, swiftly sorting
through top candidates to discover those with precisely
tailored properties.

Figure 1. Intuitive visualization of HTL materials candidates for QLED.

2CASE STUDY: LEVERAGING LIVEDESIGN TO DESIGN BETTER ORGANIC ELECTRONICS, FASTER

Machine learning for fast screening of thermally
activated delayed fluorescence (TADF) emitters
TADF emitters are a promising class of molecules forachieving high quantum efficiencies in OLEDs. In suchemitters, the energetic separation between the S1 and T1
excited states (ΔEST) needs to be small (< 0.2 eV), whichallows reverse intersystem crossing to up-convert the T1state to the emissive S1 state. Tuning ΔEST allows for higher
efficiency light emission in the form of delayed fluorescence.
We imported experimental data of a set of TADF molecules
to LiveDesign and employed integrated machine learning
workflows to develop quantitative structure-property
relationships (QSPR) models. The machine learning models
were then used to predict ΔEST for the library of 9,000
molecules used in the above case study.

After plotting the distribution of predicted ΔEST for thecompounds (Figure 2, right plot), we selected the ones
with ΔEST < 0.2. The corresponding material structures andproperties are shown on the left side.
While this case study provides a focused exploration ofleveraging ML models for the swift estimation of ΔEST, it
serves as just one illustrative example. The platform stands
ready to be seamlessly tailored for diverse material classes
and a spectrum of applications, showcasing its adaptability
and versatility in addressing a multitude of scientific andindustrial challenges.

Figure 2. Flexible visualization of complex dataset for TADF emitter candidates in LiveDesign.

3

CASE STUDY: LEVERAGING LIVEDESIGN TO DESIGNBETTER ORGANIC ELECTRONICS, FASTER

Visualization of OLED
device structure forideation
Efficiency and overall performance of electronic devices areinfluenced by various factors, including carrier injection,
charge mobility, and device architecture. Specifically, for
high-efficiency OLEDs, a multilayer device structure isemployed, comprising a hole-injection/transport layer (HIL/HTL), an emissive layer (EML), and an electron-injection/transport layer (EIL/ETL). Such multilayer devices posea serious challenge, requiring the use of materials withappropriate molecular orbital energy levels and excitedstates energies, with a key criterion being the minimizationof carrier-injection barriers across the layers.
Schrödinger’s LiveDesign enables employing state-of-theart simulation methods to investigate the configurationof potential devices by considering layer thickness, orbitallevels, dopant concentration, and excited state energies.
As shown in Figure 3, we used data from different OLED
materials (experimental or simulated properties) to visualize
possible OLED device structures for quick screening ofinterlayer energy mismatch. The energy level mismatchis a key in OLED devices, impacting charge recombinationin emissive layers along with excited state energies ofcomponents to determine device color and possibility ofintermolecular energy transfer. This approach in LiveDesign
allows scientists to quickly share and discuss efficiently
towards the next step of designing next-generation OLEDs
with higher performance.

Summary
Schrödinger’s LiveDesign offers a complete solution forthe design of organic electronics across R&D teams.
Integrated with physics-based simulations and machinelearning, LiveDesign serves as an easy-to-use portal for
efficient simulations for property prediction and largescale screening of organic electronic materials.
Meanwhile, LiveDesign is an efficient tool for teams
to share, manage and process data, speeding up
collaboration and innovation timelines. Moreover, withmodules designed for organic electronics, scientists
are able to visualize organic electronic devices, gaining
insights on device performance.

Contact us:
ms-sales@schrodinger.com

Learn more:
www.schrodinger.com/platform/products/ms-livedesign

Figure 3. Construct and visualize structures of prototype devices
in LiveDesign using experimental or simulated properties ofindividual material.
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