MENÉNDEZ-PROUPIN , Eduardo

A modified version of the Møller-Plesset approach for obtaining the correlation energy associated with a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using up to third order terms improved results are obtained, even in the limit of loosely bound particles....

Characterization and control of surfaces and interfaces are critical for photovoltaic and photocatalytic applications. In this work, we propose CH₃NH₃PbI₃ (MAPI) perovskite slab models whose energy levels, free of quantum confinement, explicitly consider the spin–orbit coupling and thermal motion. We detail methodological tools based on the...

Cuprous oxide has been conceived as a potential alternative to traditional organic hole-transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, but experimental results do not yet show this trend. More detailed knowledge about the Cu₂O/perovskite interface is...