6 papers
Entangled Interlocked Diamond-like (Diamondiynes) Lattices
C. M. O. Bastos, E. J. A. dos Santos, R. A. F. Alves +3
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp/sp-hybridized carbon networks, exhibit unique structural motifs that have not been pre…
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,…
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…
Structural Stability of Sulfur Depleted MoS2
Ygor M. Jaques, Cristiano F. Woellner, Lucas M. Sassi +4
Transition metal dichalcogenides (TMDs), particularly monolayer MoS2, have received increased attention in materials science and have been exploited in diverse applications from ph…
Polaron-induced modifications in the linear and nonlinear optical properties of graphene under electric and magnetic fields
S. Mounbou, S. I. Fewo, L. A. Ribeiro +1
Polarons are the primary charge carriers in organic materials. A deep understanding of their properties can open channels for novel optoelectronic applications. By applying electri…
Enhanced Elastocaloric Effects in γ-graphyne
Guilherme B. Kanegae, Marcelo L. Pereira Junior, Douglas S. Galvão +2
The global emphasis on sustainable technologies has become a paramount concern for nations worldwide. Specifically, numerous sustainable methods are being explored as promising alt…