Electronic and Atomic Structure Modeling
Bandgap variation across ZnSe/ZnTe nano-heterostructures.
Electronic structure of materials dictate most of the measured properties and hence performance. We use quantum mechanical theories to calculate electronic structure of materials from first-principles. Because of the constraint of calculations only some of the parameters can be calculated accurately using First-principles calculations. These are combined with elasticity theory, rate theory and Monte Carlo methods, classical and statistical thermodynamics to get comprehensive understanding of processing-structure-properties-performance relation.
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With few approximations one can extend both time and length scale of electronic structure modeling. Such modeling falls under category of atomistic modeling, using interaction potentials. Atomistic modeling is particularly useful where long range forces and temperature effect become important.
Materials for Renewable Technologies
Renewable technologies need next generation materials, which are more efficient, cheap, eco-friendly, to name the few. Our goal is to accelerate development of new materials by mapping processing-structure-properties-performance. This will be done by understanding physics and chemistry of materials, using range of modeling tools along with support of experiments. Some of the areas of application include, high strength structural materials, rechargeable batteries, solar cells, light emitting diodes, and oxide catalysts.
Schematic representation of solar cell made out core/shell nanowires. It is based on our finding that range of bandgap can be achieved in nano-heterostructures.