ATOMISTIC CHARACTER OF NANOCRYSTALLINE AND MIXED PHASE SILICON

摘要

Materials grown close to the phase boundary of amorphous and microcrystalline growth have the best electronic properties for solar cells. Systematic molecular dynamics methods have generated such nano-crystalline silicon, consisting of a mixed phase of nano-crystallites in an amorphous matrix, using an embedding method. An excess density of H resides on the surface of the nano-crystallites. The structure of this heterogeneous phase will be characterized by atomic distribution functions and structure factors. The electronic band structure of smaller models of nanocrystalline silicon reveals no midgap states and is similar to a-Si:H. There is a highly strained region surrounding the crystallites. The presence of localized strain region may increase the stability of the material.