Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

In silicon heterojunction solar cells, the differences in valence- and conduction-band energies of crystalline and hydrogenated amorphous silicon are key parameters that govern charge transport. This study calculates these band offsets with particular care, using models of the interfacial structure obtained from extensive first-principles molecular dynamics simulations. These results are important for accurate modeling and optimization of this class of energy-harvesting devices.