Physics Commons^™

Band Offsets At The Interface Between Crystalline And Amorphous Silicon From First Principles, Karol Jarolimek, E. Hazrati, R. A. De Groot, D. A. De Wijs

Center for Applied Energy Research Faculty and Staff Publications

The band offsets between crystalline and hydrogenated amorphous silicon (a−Si∶H) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature …