98 citations · 200 across the 13 of their papers we have counts for
13 papers
Self-assembly and Electronic Properties of Graphyne and Graphdiyne Molecular Wires on Metallic Surfaces
Victor M. S. da Conceição, Dominike Pacine, Juliana M. Morbec +1
Molecular self-assembly on solid surfaces has been the subject of extensive research, motivated by both fundamental and technological interests. On the fundamental side, these stud…
Understanding the Oxygen Reduction Reaction and Oxygen Evolution Reaction in Metal Intercalated Biphenylene Bilayers
Henri G. Mendonça, Pedro H. Souza, Walter Orellana +1
We conducted an {\it ab initio} study of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in metal-encapsulated biphenylene bilayers, B/M/B, with M = Ti, V,…
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…
TCNQ self-assembly driven by molecular coverage over borophene monolayers
G. H. Silvestre, R. H. Miwa
Boron monolayers, also known as borophene, have recently attracted interest due to their electronic properties, e.g. the facility to form various allotropes with interesting proper…
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…
Spin-polarized nearly-free electron channels on the CaN electrenes
P. H. Souza, J. E. Padilha, R. H. Miwa
Two-dimensional (2D) materials combined with the presence of surface nearly-free electrons (NFE) have been considered quite interesting platforms to be exploited for the developmen…
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…
Electronic properties of the Weyl semimetals CoMnX (X=Si, Ge, Sn)
Abhishek Sharan, Felipe Crasto de Lima, Shoaib Khalid +2
Using first-principles electronic structure calculations, we show that ferromagnetic Heusler compounds CoMnX (X= Si, Ge, Sn) present non-trivial topological characteristics and…
Electronic Stripes and Transport Properties in Borophene Heterostructures
G. H. Silvestre, R. H. Miwa, Wanderlã L. Scopel
We performed a theoretical investigation of the structural and electronic properties of (i) pristine, and (ii) superlattice structures of borophene. In (i), by combining first-prin…
Pyridine intercalated BiSe heterostructures: controlling the topologically protected states
I. S. S. de Oliveira, R. H. Miwa
We use ab initio simulations to investigate the incorporation of pyridine molecules (CHN) in the van der Waals gaps of BiSe. The intercalated pyridine molecules inc…
Lithium incorporation at the MoS2/graphene interface: an ab initio investigation
Roberto H. Miwa, Wanderla L. Scopel
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than…
Spin-texture and magnetic anisotropy of Co adsorbed BiSe topological insulator surfaces
Tome M. Schmidt, R. H. Miwa, A. Fazzio
Based upon first-principles methods, we investigate the magnetic anisotropy and the spin-texture of Co adatoms embedded in the topmost Se network of the topological insulator Bi$_2…
Hydrogen adsorption on boron doped graphene: an {\it ab initio} study
R. H. Miwa, T. B. Martins, A. Fazzio
The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been e…