Our research program places substantial effort in applying quantum and classical simulations to the challenge of tailoring new materials for applications in energy conversion, with specific focus on understanding and predicting important properties in photovoltaic and thermoelectric materials. In each of these types of energy conversion, new materials have been discovered very recently that show enormous promise for dramatic improvements in conversion efficiencies at substantially reduced costs. Yet, many of the central mechanisms that govern the conversion efficiencies in these materials remain poorly understood and therefore difficult to control.
The role of computation for energy conversion is therefore paramount. Computational modeling holds high promise to accelerate the key discoveries in energy conversion: it is now possible to predict many properties of materials without any experimental input so that one can probe a given material through "virtual synthesis" before the real synthesis in the laboratory. Our approach is thus as follows: first, computational approaches are used to understand the fundamental mechanisms that cause a given material to convert some form of energy into electricity, and then we apply this understanding to predict new materials with improved efficiencies and performance.
For more detailed information about our research efforts in energy conversion materials please click on either of the links below.
Materials for Photovoltaic Energy Conversion
