14 papers
Hopping-Mediated Charge Transport in Graphene Beyond the Ballistic Regime
J. P. Dadario Pereira, Raphael Tromer, Luiz A. Ribeiro Junior +1
We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transpo…
CARBON-2D Topological Descriptor (C2DTD): An Interpretable and Physics-Informed Representation for Two-Dimensional Carbon Networks
Felipe Hawthorne, Marcelo Lopes Pereira Junior, Fabiano Manoel de Andrade +2
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bondin…
Chiral Epitaxy: Enantioselective Growth of Chiral Nanowires on Low-Symmetry Two-Dimensional Materials
Noya Ruth Itzhak, Kate Reidy, Maya Levy-Greenberg +20
Chiral crystals exhibit useful handedness-dependent properties, including spin selectivity and circularly polarized light sensitivity, yet controlling which enantiomer forms during…
Endohedral Derivatives of the Recently Synthesized Two-Dimensional Fullerene Networks: Electronic and Optical Insights from First-Principles Calculations
Marcelo L. Pereira Junior, Raphael M. Tromer, Luiz A. Ribeiro Junior +1
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC), recently synthesized, has emerged as a stable carbon-based material with distinct structural and e…
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…
A Comparative Study of Structural Representations for 2D Materials: Insights from Dynamic Collision Fingerprint and Matminer
Raphael M. Tromer, Isaac M. Felix, Rafael Besse +2
In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability…