Materials by Design


Materials by Design involves use of computation to drive down the discovery process in materials sciences.

The Toney group is presently part of the two materials design projects. One is the Center for Next Generation of Materials by Design (CNGMD), an Energy Frontier Research Center (EFRC), with the goal of transforming the predictive discovery and synthesis of novel functional energy materials. (Some text). We are also co-funded for research with Zhenan Bao and Vijay Pande (Stanford) to OPVs.

Past work in this area includes the Center for Inverse Design EFRC, and ABC

Related Links

Materials-by-Design method to predict and optimize the bulk heterojunction morphology of organic photovoltaics

Organic photovoltaics (OPVs) have great potential in two important areas: they are suitable for simple, low-cost, and high-volume production and combine the unique flexibility and versatility of plastics with electronic properties. OPVs can be processed via roll-to-roll printing, spray coating, and painting. Additionally, OPVs can be made semi-transparent for solar windows, they are lightweight, and can be molded into any shape.

Bulk Heterojunction

Two organic semiconductors – an electron donor and an electron acceptor – are blended and sandwiched between two electrodes. The blend is phase segregated into bulk heterojunction (BHJ), whose structure greatly impacts the OPV device performance. However, design and engineering the resulting BHJ morphology remains the biggest challenge in improving OPV performance.


  • 15% power conversion efficiency and at least 10-year lifetime for production materials are required to push OPV costs below that of other currently available energy sources.
  • Efficiency is largely affected by morphology. However, predicting the resulting bulk heterojunction nanoscale morphology remains the biggest challenge in predicting and improving OPV performance.
  • Traditional approaches of developing new materials limit the explored chemical space and the conclusiveness of the results.
  • In order to accelerate the development of promising materials, a paradigm shift in our approach to materials design and characterization is needed.

In this project, we aim to address the biggest challenge that has hampered the development of organic materials - prediction of the morphology with a Materials-by-Design strategy. Addressing this issue will not only significantly speed-up the discovery of new high-performance OPV materials, but also the methodology developed here can be applied to other areas of materials research.

The Goal: Predict the morphology

  • Speed up the discovery of new materials
  • Methodology beneficial to all materials research through collaborative efforts between Toney group and Prof. Zhenan Bao (Stanford), Prof. Vijay Pande (Stanford), Prof. Ganapathysubramanian (Iowa State)
  • Theoretician and experimentalists
  • Modeling and characterization
  • Integrated, multidisciplinary collaboration