Integrated Science Building

Peelaers Group

Density Functional Theory (DFT)

Our group uses and develops state-of-the-art computational first-principles methods based on Density Functional Theory (DFT) to describe and explain the physics of materials, with the goal of improving and designing the materials for the next generation nanoscale and energy devices. The calculations we perform are all first-principles calculations, meaning that no experimental input is used. This allows not only to explain experimental observations, but also to make accurate predictions that can be used to guide experimental design of new devices.

Selected Research Highlight

The animation below illustrates the effect of indirect, phonon-assisted absorption in the transparent conducting oxide SnO2. Three beams of light (red for infrared, yellow for visible light, and violet for ultraviolet) travel through a layer of SnO2. Absorption by the conduction electrons in the oxide reduces the intensity of the beams. The calculations showed that absorption is 5 times stronger for ultraviolet and 20 times stronger for infrared, compared to absorption of visible light. There is no sound in the video. More research interests and highlights can be found on the research page.