Converting abundant natural resources cleanly and efficiently into a useable form of energy is one of the single most important challenges of the 21st century. This is a materials problem. In fact, this may be the biggest materials problem of our lifetime. The understanding and discovery of new materials will be the key to realizing the massive challenge of providing clean, abundant energy on a global scale. We must discover new materials to generate energy that are abundant, inexpensive, efficient, and scalable. The materials in use today cannot addressall of these needs simultaneously, and will therefore simply not do if we are to genuinely counter the deleterious environmental and political impacts of our long-standing reliance on crude oil.  Innovation, understanding, enormous amounts of creativity and hard work, and genuine collective efforts between the scientific and engineering disciplines will be essential.

Our research program places substantial effort in applying computational materials science approaches to the challenge of tailoring new materials for applications in energy conversion. Our current predominant focus is on understanding and predicting important properties in photovoltaic and thermoelectric materials, although we also work on other energy conversion challenges, from efficient solar fuels to cement chemistry. 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, such as sunlight-to-electricity and heat-to-electricity as shown in these figures, 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.