My group’s research uses predictive first-principles calculations in order to understand, model, predict, and optimize the structural, electronic, optical, and transport properties of materials for sustainable energy. Photovoltaic materials enable the conversion of solar energy to electricity and are projected to become a major source of our future energy model. At the same time, thermoelectric materials enable the conversion of waste heat to useful electricity, thus reducing our dependence on fossil fuels. However, applications of these novel energy technologies are limited by the efficiency of today’s photovoltaic and thermoelectric materials. The aim of our research is to use predictive modeling in order to discover new compounds for efficient photovoltaic and thermoelectric energy conversion. Our work will accelerate the adoption of these promising technologies for sustainable energy production and utilization.