24 citations · 70 across the 18 of their papers we have counts for
16 papers · 1 filter
Facet- and thickness-dependent band-edge alignment at ZrSe\texorpdfstring{}{3} surfaces: hybrid-functional calculations with spin-orbit coupling
Sandro G Holanda, Bruno Ipaves, Astrid Campos-Mata +4
Transition-metal trichalcogenides MX are quasi-one-dimensional van der Waals materials whose layers form through lateral chain binding, giving them an interlayer cleavage plane…
Metallic Organometallic and Semiconducting Covalent Phases of Free-Standing -Graphdiyne Molecular Wires
Antony G. L. Rodrigues, Guilherme S. L. Fabris, Bruno Ipaves +3
One-dimensional carbon allotropes combining sp and sp2 hybridizations provide a versatile platform for atomically precise quantum wires with tunable electronic, vibrational, and me…
Stacking-Tunable Electronic Properties in Recently Synthesized Hydrogen-Substituted Graphdiyne
Guilherme S. L. Fabris, Raphael B. de Oliveira, Bruno Ipaves +2
Recent progress in porous carbon materials has highlighted the importance of structural design in controlling emergent physicochemical properties. In this context, hydrogen-substit…
Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
Guilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira +3
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particu…
Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
I. M. Félix, B. Ipaves, R. B. de Oliveira +5
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope,…
On the Electronic, Mechanical and Optical Properties of Superhard Cross-Linked Carbon Nanotubes (Tubulanes)
Raphael M. Tromer, Bruno Ipaves, Marcelo L. Pereira Junior +3
We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the…
Nanoscale mechanics and ultralow Friction of natural 2D silicates: Biotite and Rhodonite
Surbhi Slathia, Manoj Tripathi, Raphael Benjamim de Oliveira +12
Two-dimensional (2D) silicates have emerged as a promising class of ultrathin materials, expanding the landscape of 2D systems beyond conventional van der Waals crystals. Their uni…
Unraveling Mn intercalation and diffusion in NbSe bilayers through DFTB simulations
Bruno Ipaves, Raphael B. de Oliveira, Guilherme da Silva Lopes Fabris +2
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other eme…
Electronic and Optical Properties of the Recently Synthesized 2D Vivianites (Vivianenes): Insights from First-Principles Calculations
Raphael Benjamim de Oliveira, Bruno Ipaves, Guilherme da Silva Lopes Fabris +5
Vivianite (Fe(PO)8HO) is a naturally occurring layered material with significant environmental and technological relevance. This work presents a comprehensive theor…
Enhancing catalyst activity of two-dimensional CN through doping for the hydrogen evolution reaction
Bruno Ipaves, João F. Justo, James M. de Almeida +2
This study investigates the structural, electronic, and catalytic properties of pristine and doped CN nanosheets as potential electrocatalysts for the hydrogen evolution re…
TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations
Juan Gomez Quispe, Bruno Bueno Ipaves Nascimento, Douglas Soares Galvao +1
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated throu…
Doped 2D diamond: properties and applications
Bruno Ipaves, João F. Justo, Biplab Sanyal +1
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond CX (X = B or N) nanosheets in both AA…
Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries
Bruno Ipaves, João F. Justo, Lucy V. C. Assali
We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC-SiAl) as an anode material for alkali metal ion batteries (AMIBs). First, we s…
Functionalized few-layer silicene nanosheets: density functional theory on stability, structural, and electronic properties
Bruno Ipaves, João F. Justo, Lucy V. C. Assali
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group…
Ballistic Properties of Highly Stretchable Graphene Kirigami Pyramid
Alirio Moura, Douglas S. Galvao, Pedro Alves da Silva Autreto
Graphene kirigami (patterned cuts) can be an effective way to improve some of the graphene mechanical and electronic properties. In this work, we report the first study of the mech…
Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing
B. Ipaves, J. F. Justo, L. V. C. Assali
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resul…