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Cuprous oxide has been conceived as a potential alternative to traditionalorganic hole transport layers in hybrid halide perovskite-based solar cells.Device simulations predict record efficiencies using this semiconductor, butexperimental results do not yet show this trend. More detailed knowledge aboutthe Cu$_2$O/perovskite interface is mandatory to improve the photoconversionefficiency. Using density functional theory calculations, here we study theinterfaces of CH$_3$NH$_3$PbI$_3$ with Cu$_2$O to assess their influence ondevice performance. Several atomistic models of these interfaces are providedfor the first time, considering different compositions of the interface atomicplanes. The interface electronic properties are discussed on the basis of theoptimal theoretical situation, but in connection with the experimentalrealizations and device simulations. It is shown that the formation ofvacancies in the Cu$_2$O terminating planes is essential to eliminate danglingbonds and trap states. The four interface models that fulfill this conditionpresent a band alignment favorable for photovoltaic conversion. Energy ofadhesion, and charge transfer across the interfaces are also studied. Thetermination of CH$_3$NH$_3$PbI$_3$ in PbI$_2$ atomic planes seems optimal tomaximize the photoconversion efficiency.

Atomic scale model and electronic structure of Cu$_2$O/CH$_3$NH$_3$PbI$_3$ interfaces in perovskite solar cells