17 citations · 23 across the 7 of their papers we have counts for
5 papers · 1 filter
Beyond Hexagonal Boron Nitride: First-Principles Study of Pentaoctite-BN and Pop-BN Monolayers
Victor M. S. da Conceição, Erika N. Lima, Roberto H. Miwa +1
We investigate two novel non-hexagonal boron nitride monolayers, pentaoctite-BN (PO-BN) and pop-BN (PP-BN), using first-principles calculations. Their structural, electronic, mecha…
Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures
Erika N. Lima, Teldo A. S. Pereira, Elisangela S. Barboza +2
Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectroni…
First-principles study of metal-biphenylene interfaces: structural, electronic, and catalytic properties
Maicon P. Lebre, Dominike Pacine, Erika N. Lima +2
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various meta…
Patterning edge-like defects and tuning defective areas on the basal plane of ultra-large MoS monolayers toward hydrogen evolution reaction
Bianca Rocha Florindo, Leonardo H. Hasimoto, Nicolli de Freitas +11
The catalytic sites of MoS monolayers towards hydrogen evolution are well known to be vacancies and edge-like defects. However, it is still very challenging to control the po…
Unveiling the electronic properties of BiP triphosphide from bulk to graphene-based heterostructure by first-principles calculations
Dominike P. de Andrade Deus, Igor S. S. de Oliveira, Roberto Hiroki Miwa +1
Triphosphides, with a chemical formula of XP (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several application…