From the 1 of 5 linked papers with an AI index.
5 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…
Tunable optical emissions of Eu3+ ions enabled by pressure-driven phase transition in ZnO
C. Ianhez-Pereira, U. F. Kaneko, A. D. Rodrigues +2
Controlling the optical properties of rare-earth ions in wide-bandgap semiconductors remains a major challenge in the development of next-generation photonic materials. Here, we sh…
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…
Catenary-like rippled biphenylene/graphene lateral heterojunction
Victor M. S. da C. Dias, Danilo de P. Kuritza, Igor S. S. de Oliveira +2
In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We start our inv…