2 citations · 5 across the 17 of their papers we have counts for
17 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…
Goldene monolayer as a highly effective catalyst for polysulfide anchoring and conversion: A theoretical study
Nicolas F. Martins, José A. dos S. Laranjeira, Bill D. A. Huacarpuma +3
We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-…
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…
Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility
Kleuton A. L. Lima, José A. dos S. Laranjeira, Neymar J. N. Cavalcante +4
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior.…
Sodium-Decorated Ennea-Graphene: A Novel 2D Carbon Allotrope for High-Capacity Hydrogen Storage
Bill D. Aparicio Huacarpuma, José A. S. Laranjeira, Nicolas F. Martins +4
The development of safe, efficient, and reversible hydrogen storage materials is critical for advancing hydrogen-based energy technologies and achieving carbon-neutral goals. Ennea…
Alpha-, Beta-, and Gamma-TODD-G: Novel 2D Planar Carbon Allotropes
Kleuton A. L. Lima, Jose A. S. Laranjeira, Alysson M. A. Silva +5
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16,…
-Irida-Graphene: A New 2D Carbon Allotrope for Sodium-Ion Battery Anodes
José A. S. Laranjeira, Kleuton A. L. Lima, Nicolas F. Martins +4
The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larg…
OLi3-decorated Irida-graphene for High-capacity Hydrogen Storage: A First-principles Study
Jose A. S. Laranjeira, Warda Elaggoune, Nicolas F. Martins +2
Efficient hydrogen storage in solid-state materials is essential for next-generation energy systems, yet achieving a high gravimetric capacity with optimal adsorption characteristi…
First-Principles and Machine Learning Investigation of the Structural and Optoelectronic Properties of Dodecaphenylyne: A Novel Carbon Allotrope
Kleuton A. L. Lima, Jose A. S. Laranjeira, Nicolas F. Martins +4
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic,…
Propylenidene: A Novel Metallic Carbon Monolayer with Unconventional Ring Topology
Jose A. S. Laranjeira, K. A. L. Lima, Nicolas F. Martins +3
Two-dimensional (2D) carbon allotropes have drawn significant interest owing to their impressive physical and chemical characteristics. Following graphene's isolation, a wide range…
Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage
Jose A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +4
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen st…
TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage
José A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +4
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient…
Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage
Jose A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +5
Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory…
Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries
Kleuton A. L. Lima, José A. S. Laranjeira, Nicolas F. Martins +4
Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphe…
HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations
Nicolas F. Martins, José A. S. Laranjeira, Kleuton A. L. Lima +3
The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report…
A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne
José A. S. Laranjeira, Kleuton A. L. Lima, Nicolas F. Martins +3
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary…