First principles predictions of SnO2/CdTe and SnO2/CdCl2/CdTe interface structures

摘要

Interfaces become increasingly the limiting factor of solar cell efficiency, raising the interest in computational models. However, explicit atomic structure models from microscopy are rare, and hypothetical assumptions about the atomic structure become ambiguous for incoherent or highly lattice mismatched interfaces. Adopting a bulk crystal structure prediction algorithm to interfacial systems enables explicit structure models for the bare and CdCl2 treated SnO2/CdTe interface.