Optoelectronic Device Designer

Tutorial Created with Software Release: 2025-1
Topics: Organic Electronics
Products Used: MS Maestro

Tutorial files

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This tutorial is written for use with a 3-button mouse with a scroll wheel.
Words found in the Glossary of Terms are shown like this: Workspacethe 3D display area in the center of the main window, where molecular structures are displayed

 

Tip: You can hover over a glossary term to display its definition. You can click on an image to expand it in the page.
Abstract:

 

In this tutorial, we will learn to use the Optoelectronic Device Designer panel to design an optoelectronics device structure.

 

Tutorial Content

  1. Introduction to Optoelectronic Device Design

  1. Creating Projects and Importing Structures

  1. Designing an Optoelectronic Device

  1. Conclusion and References

  1. Glossary of Terms

1. Introduction to Optoelectronic Device Design

In the rapidly evolving field of optoelectronic devices, such as organic light-emitting diodes (OLEDs), the ability to accurately visualize device configurations plays a pivotal role in advancing research and development (R&D). A detailed representation of materials, layer thicknesses, compositions, and energy levels is more than just a tool for understanding device architecture—it serves as a cornerstone for several critical processes in the innovation cycle.

Accurate visualization provides a systematic way to archive data on tested devices, ensuring that valuable experimental results are preserved for future reference. By documenting the material properties, configurations, and performance outcomes, teams can build a comprehensive database that prevents redundant work, accelerates learning, and allows for efficient retrieval of insights when needed.

Visualization aids in the design of new devices by enabling R&D teams to explore potential configurations and their implications. For instance, integrating material properties with energy levels and layer thickness can help predict device performance, optimize material combinations, and identify promising candidates for further experimentation. It bridges the gap between conceptual designs and practical implementation, making the process more intuitive and efficient.

Device visualization fosters clear communication across interdisciplinary teams, which often include chemists, physicists, material scientists, and engineers. A shared visual representation of device architecture simplifies discussions, aligns goals, and ensures that all stakeholders—whether they are fabricating devices, modeling materials, or interpreting experimental results—operate with a unified understanding of the system.

In this tutorial, the Optoelectronic Device Designer panel is used to plot the device structure for a thermally activated delayed fluorescence (TADF)-OLED device from Park et al (see References). TADF molecules represent a groundbreaking class of emitters in OLEDs, offering an efficient pathway to achieve high quantum yields without relying on rare and expensive heavy metals. TADF molecules harness the thermal upconversion of triplet excitons into singlet states through reverse intersystem crossing (RISC), driven by a small energy gap between these states. This mechanism enables the harvesting of triplet excitons, dramatically improving device efficiency. Their tunable photophysical properties, compatibility with various hosts, and cost-effectiveness make TADF emitters a promising alternative for next-generation OLED displays and lighting applications.This multilayer TADF-OLED contains HAT-CN (2,3,6,7,10,11-hexacyano-1,4,5,8,9,12-hexaazatriphe-nylene), TAPC (1,1-bis(4-di-p-tolylaminophenyl)cyclohexane), CCP (9-phenyl-3,9′-bicarbazole), PPF (2,8-bis(diphenylphosphoryl)dibenzo[b,d]furan), B3PyPB (1,3-bis[3,5-di(pyridine-3-yl)phenyl] benzene) and a MPAc-BS dopant in the emission layer with PPF. HAT-CN and TAPC are the  hole-injection and hole-transporting layers, B3PyPB is the electron transporting layer, and CCP and PPF are excitation blocking layers.

Designing each layer involves selecting the material, the percent composition (by weight), and the thickness of the layer. From left to right on the box plot above, we show how the layers are stacked on top of each other in the device. The plotted energy levels add additional useful information since they invoke a simple picture that conveys how charge may move through the device layers to ultimately lead to light emission.

2. Creating Projects and Importing Structures

At the start of the session, change the file path to your chosen Working Directorythe location where files are saved in MS Maestro to make file navigation easier. Each session in MS Maestro begins with a default Scratch Projecta temporary project in which work is not saved, closing a scratch project removes all current work and begins a new scratch project, which is not saved. A MS Maestro project stores all your data and has a .prj extension. A project may contain numerous entries corresponding to imported structures, as well as the output of modeling-related tasks. Once a project is saved, the project is automatically saved each time a change is made.

Structures can be built in MS Maestro or can be imported using File > Import Structures (or drag-and-dropped), and are added to the Entry Lista simplified view of the Project Table that allows you to perform basic operations such as selection and inclusion and Project Tabledisplays the contents of a project and is also an interface for performing operations on selected entries, viewing properties, and organizing structures and data. The Entry Lista simplified view of the Project Table that allows you to perform basic operations such as selection and inclusion is located to the left of the Workspacethe 3D display area in the center of the main window, where molecular structures are displayed. The Project Tabledisplays the contents of a project and is also an interface for performing operations on selected entries, viewing properties, and organizing structures and data can be accessed by Ctrl+T (Cmd+T) or Window > Project Table if you would like to see an expanded view of your project data.

  1. Double-click the Materials Science icon

Figure 2-1. Change Working Directory option.

  1. Go to File > Change Working Directory
  2. Find your directory, and click Choose
  3. Pre-generated files are included for running jobs or examining output. Download the zip file here: schrodinger.com/sites/default/files/s3/release/current/Tutorials/zip/opto_device_design.zip
  4. After downloading the zip file, unzip the contents in your Working Directorythe location where files are saved for ease of access throughout the tutorial

Figure 2-2. Save Project panel.

  1. Go to File > Save Project As
  2. Change the File name to device_design_tutorial, click Save
    • The project is now named device_design_tutorial.prj

Figure 2-3. The entry list after importing.

  1. Go to  File > Import Structures
  2. Navigate to where you saved the tutorial files and Open molecules.mae
    • The new entry is selected(1) the atoms are chosen in the Workspace. These atoms are referred to as "the selection" or "the atom selection". Workspace operations are performed on the selected atoms. (2) The entry is chosen in the Entry List (and Project Table) and the row for the entry is highlighted. Project operations are performed on all selected entries and the first entry is includedthe entry is represented in the Workspace, the circle in the In column is blue in the Workspacethe 3D display area in the center of the main window, where molecular structures are displayed

Note: Please refer to the Glossary of Terms for the difference between includedthe entry is represented in the Workspace, the circle in the In column is blue and selected(1) the atoms are chosen in the Workspace. These atoms are referred to as "the selection" or "the atom selection". Workspace operations are performed on the selected atoms. (2) The entry is chosen in the Entry List (and Project Table) and the row for the entry is highlighted. Project operations are performed on all selected entries.

The imported file is now available in the workspace. The TADF-OLED entry contains six molecules that will be used in designing the TADF-OLED device structure.

3. Designing an Optoelectronic Device

In this section, we will design an optoelectronics device structure using the Optoelectronic Device Designer panel.

Figure 3-1. Opening the Optoelectronics Device Designer panel.

  1. With the TADF-OLED entry selected(1) the atoms are chosen in the Workspace. These atoms are referred to as "the selection" or "the atom selection". Workspace operations are performed on the selected atoms. (2) The entry is chosen in the Entry List (and Project Table) and the row for the entry is highlighted. Project operations are performed on all selected entries in the entry lista simplified view of the Project Table that allows you to perform basic operations such as selection and inclusion, go to Tasks > Materials > Tools > Optoelectronic Device Designer
  2. Go to the Materials tab

Figure 3-2. The Materials tab.

  1. Click Add New Materials…

Figure 3-3. Adding new materials.

  1. Deselect Optoelectronics and Machine Learning
  2. Select No data
  3. Click Reload Selected Entries
    • All 6 entries will be added as new materials

Figure 3-4. Altering the Triplet, HOMO, LUMO values.

No calculations have been performed on these new materials so there are no Triplet, HOMO, LUMO values shown in the data table. Instead let’s add the values based on a doped TADF-OLED device from Park et al (see References).

  1. Double click each square and enter in the value shown in the Figure
  2. For the source select:
    • Other for the Triplet values
    • Experiment for the HOMO and LUMO values
  3. Click OK when all are entered

 

Note: If data is not available, results from the Optoelectronics Calculations or Machine Learning Property Prediction panel can be used.

Figure 3-5. All the available materials.

  1. Return to the Design tab

Figure 3-6. Creating a device structure.

  1. Select Material: HAT-CN
  2. Set the material thickness to 10 nm
    • This is the desired thickness of the material as shown by the box in the plot
  3. Change the color to purple
    • Feel free to select any color scheme you prefer
  4. Click After to add a new layer after HAT-CN

Figure 3-7. Adding a dopant.

  1. Create a 50 nm TAPC layer
    • Select Material: TAPC
    • Set the material thickness to 50 nm
    • Keep the color blue
  2. Click After to add a new layer
  3. Create a 10 nm CCP layer
    • Select Material: CCP
    • Set the material thickness to 10 nm
    • Change the color to green
  4. Click After to add a new layer
  5. Create a 30 nm PPF layer with a dopant
    • Select Material: PPF
    • Set the material thickness to 30 nm
    • Change the color to yellow
    • Click Add Dopant
    • Select Material: MPAc-BS
    • Set the dopant to 50 %
  6. Click After to add a new layer

Figure 3-8. Finishing the device structure.

  1. Create a 10 nm PPF layer
    • Select Material: PPF
    • Set the material thickness to 10 nm
    • Change the color to orange
  2. Click After to add a new layer
  3. Create a 40 nm B3PyPB layer
    • Select Material: B3PyPB
    • Set the material thickness to 40 nm
    • Change the color to red

Figure 3-9. Saving the device.

  1. Name the device Doped_TADF
  2. Click Save
    • The newly saved device is now saved under the Devices tab
    • The device information can also be exported as a csv file

Figure 3-10. Viewing the triplet energies.

  1. Click Triplet energies

 

This plot can also be viewed in black and white and can be saved as a png file using the save icon.

 

The vertical line separating the plot from the layer information can be moved up and down to resize the plot.

4. Conclusion and References

In this tutorial, we learned how to create and visualize an optoelectronic device structure of a TADF-OLED.

For further learning:

For introductory content, focused on navigating the Schrödinger Materials Science interface, an Introduction to Materials Science Maestro tutorial is available. Please visit the materials science training website for access to 70+ tutorials. For scientific inquiries or technical troubleshooting, submit a ticket to our Technical Support Scientists at help@schrodinger.com.

For self-paced, asynchronous, online courses in Materials Science modeling, including access to Schrödinger software, please visit the Schrödinger Online Learning portal on our website.

For some related practice, proceed to explore other relevant tutorials:

For further reading:
  • See the help documentation
  • High-Performance Dibenzoheteraborin-Based Thermally Activated Delayed Fluorescence Emitters: Molecular Architectonics for Concurrently Achieving Narrowband Emission and Efficient Triplet–Singlet Spin Conversion. DOI: 10.1002/adfm.201802031

5. Glossary of Terms

Entry List - a simplified view of the Project Table that allows you to perform basic operations such as selection and inclusion

Included - the entry is represented in the Workspace, the circle in the In column is blue

Project Table - displays the contents of a project and is also an interface for performing operations on selected entries, viewing properties, and organizing structures and data

Recent actions - This is a list of your recent actions, which you can use to reopen a panel, displayed below the Browse row. (Right-click to delete.)

Scratch Project - a temporary project in which work is not saved, closing a scratch project removes all current work and begins a new scratch project

Selected - (1) the atoms are chosen in the Workspace. These atoms are referred to as "the selection" or "the atom selection". Workspace operations are performed on the selected atoms. (2) The entry is chosen in the Entry List (and Project Table) and the row for the entry is highlighted. Project operations are performed on all selected entries

Working Directory - the location where files are saved

Workspace - the 3D display area in the center of the main window, where molecular structures are displayed