Functional Materials for Energy Conversion Applications
Developing alternative sources of energy and improving the efficiency of energy-consuming devices has been a global challenge. Prominent examples include new solar energy harvesting materials, new batteries, and new energy-efficient electronics. From material chemistry point of view, the bottleneck is that either we have not identified the ideal material, or have not achieved a sufficient understanding of the energy-conversion mechanisms.
Theory and computation can help in both aspects. For one thing, predictive first-principles calculations with all the atomic details of the materials can reveal structure-property relationship for a broad range of materials, which can help select the right candidate for the desired functionality. For another, theoretical modeling of complicated energy-conversion processes allow scrutiny of every detail from the bottom up, which can help understand the physical and chemical nature behind any fascinating phenomenon.
Our interest centers on hybrid materials consisting of molecules and solids, and especially charge transfers between the two components. Two-dimensional materials, such as transition-metal dichalcogenides and other layered materials, have attracted much attention due to their emerging optoelectronic properties. Together with conjugated organic molecules with gaps suitable for light absorption, they provide a rich chemical space to fine-tune for various applications.
Currently we are focusing on the following three types of materials: