T. A. S. Pereira

Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey of 4000 Materials

Adequate characterization of two-dimensional (2D) materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as density functional theory, are often computationally extremely expensive f...