39 citations · 76 across the 4 of their papers we have counts for
4 papers
Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning
Pablo Sánchez-Palencia, Said Hamad, Pablo Palacios +2
Ab initio prediction of the variation of properties in the configurational space of solid solutions is computationally very demanding. We present an approach to accelerate these 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…
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…
Band gap control via tuning of inversion degree in CdInS spinel
Yohanna Seminóvski, Pablo Palacios, Perla Wahnón +1
Based on theoretical arguments we propose a possible route for controlling the band-gap in the promising photovoltaic material CdInS. Our \textit{ab initio} calculations sh…