Multi-Scale Framework for Quantum Mechanical Simulations of Organic Electronics

This project will create software which will help to improve electronic devices which are based on organic materials, that is materials which contain carbon rather than silicon. Organic-based materials have a number of useful properties: they are inexpensive to make, are light in weight, and are very flexible, which means they can be used to make bendy devices. Because of these properties, they are very appealing for use in electronic devices such as organic light emitting diodes (OLEDs) and solar cells. This project will particularly focus on OLEDs, which are used in smartphones and TVs, but there are also many potential new applications where traditional materials could not be used. As a result, organic electronics may in future be used in a range of new technologies, from artificial skin to bendy smartphones to wearable electronics. However, in order to achieve these new applications, a number of improvements need to made in areas such as efficiency and the lifetime of devices, that is how long they last without breaking down.

Using computer modelling, we will be able to better understand the molecules which are used for electronics and how they work within different devices. If we can better understand how the factors like the choice of different molecules affect the performance of these devices, we will be able to improve how they work and develop new technologies such as those described above. However, these devices are very challenging to simulate, in part because the systems contain many thousands of atoms. Even if we use supercomputers, which might contain many thousands of computer cores running together, such calculations would take so long to run that it would be completely impractical.

In this project, we will therefore develop new methods which can model very large systems in a reasonable time. The methods which will be implemented in this software do not require any input from experiments, which means the software could also eventually be used to make predictions, and therefore to potentially discover new materials. In order for the software to be truly predictive, however, it needs to be able to give very accurate results. All of the methods used contain some approximations since exact calculations on such materials are impossible, therefore we will also work to reduce the impact of these approximations by developing techniques which have a high accuracy. The final software will be freely available to researchers across the world, will efficiently run on supercomputers, and will also be useful for applications outside of the field of organic electronics which require simulations containing thousands of atoms.

Aside from the academic impact of the proposed work, there is also expected to an eventual impact on technology. Specifically, this project ultimately aims to help accelerate and reduce the cost associated with developing new and improved organic electronic devices, by providing predictive software which can be used for computational design. This is expected to assist in improving the efficiency of devices such as organic light emitting diodes (OLEDs), which the proposal targets, for existing applications such as smartphones and low energy lighting. Furthermore, since the work will also be directly applicable to other applications, it is expected to impact on diverse technologies, where organic materials replace their inorganic counterparts in many applications due to advantages in cost and sustainability.

In the longer term, this research is also expected to impact the development of new applications, which rely on properties which cannot be achieved with inorganic materials, such as flexibility and the ability to interface with biological systems, which opens a pathway to medical applications such as artificial skin and biosensors. The abundance of potential applications, and the increasing pervasiveness of organic electronic devices, mean that the potential technological impact of this project is significant. In order to realize impact in this area, we will use both our extended network of collaborators and support from the host institution and connected organizations to make connections with industry.

Another important area of impact is in producing people who are trained in software development, since both the hired postdoctoral research associate and allocated PhD student will be engaged in the software development aspect of this proposal. They will therefore both gain significant experience in writing software for scientific applications, which is designed to efficiently run on massively parallel machines. This experience, as well as the training and guidance they will receive in best practices in software development, will also be transferable to other sectors.

The final area of impact will be in outreach and public engagement. Through school-based and other outreach events facilitated by the host institution, the applicant hopes to help educate about the importance of materials theory and simulation in general, and more specifically its role in understanding material properties and thereby improving upon and developing new technologies.