48 citations · 173 across the 11 of their papers we have counts for
5 papers · 1 filter
Hydrogen bonds in lead halide perovskites: insights from ab initio molecular dynamics
Alejandro Garrote-Márquez, Lucas Lodeiro, Rahul Suresh +3
Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic halide perovskites, affecting the structural and electronic pr…
Atomic scale model and electronic structure of CuO/CHNHPbI interfaces in perovskite solar cells
Jesús E. Castellanos-Águila, Lucas Lodeiro, Eduardo Menéndez-Proupin +4
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 r…
Non-hydrogenic excitons in perovskite CHNHPbI
E. Menéndez-Proupin, Carlos L. Beltrán Ríos, P. Wahnón
The excitons in the orthorhombic phase of the perovskite CHNHPbI are studied using the effective mass approximation. The electron-hole interaction is screened by a dist…
Electronic and atomic structure of complex defects in highly n-type doped ZnO films
E. Menéndez-Proupin, P. Palacios, P. Wahnón
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently ob…
A Proposal for a Modified Moller-Plesset Perturbation Theory
Alejandro Cabo, Francisco Claro, Eduardo Menendez-Proupin
A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of int…