4 papers
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials
M. L. Pereira Junior, M. G. E. da Luz, P. Cesana +7
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface f…
Phase-Dependent Excitonic Light Harvesting and Photovoltaic Limits in Monolayer Y2TeO2 MOenes
Bill D. A. Huacarpuma, Jose A. dos S. Laranjeira, Nicolas F. Martins +5
We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body fr…
Towards High-Efficiency Solar Cells: Insights into AsNCa 3 Antiperovskite as Active Layer
M. Irfan, B. D. Aparicio-Huacarpuma, C. M. de Oliveira Bastos +7
Advances in photovoltaic technology are a viable route to contribute to cleaner and more sustainable energy solutions, placing perovskite-based materials among the best candidates…
Optical properties of TiS as a novel thin film for single-junction and tandem solar cells
Cesar E. P. Villegas, Enesio Marinho, A. C. Dias +2
Sub-micrometer thin films are promising platforms for emerging flexible photovoltaic devices. Although the current market already produces efficient solar cells, the average wafer…