3 papers
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…
Exploring the Potential of Two-dimensional Borospherene for Toxic Gas Sensing and Capture: A DFT Study
Nicolas F. Martins, José A. dos S. Laranjeira, Kleuton A. L. Lima +2
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way…
A Three-Dimensional Dodecaphenylyne-Derived Carbon Allotrope with Anisotropic and Auxetic-Like Mechanical Behavior
Kleuton A. L. Lima, José A. dos S. Laranjeira, Bill D. A. Huacarpuma +4
We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechani…