From the 1 of 3 linked papers with an AI index.
3 papers
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
The paper uses first‑principles calculations to investigate two newly proposed non‑hexagonal boron nitride monolayers, pentaoctite‑BN and pop‑BN, showing they are metastable yet me…
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…