16 citations · 52 across the 29 of their papers we have counts for
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Exploring the Electronic and Mechanical Properties of the Recently Synthesized Nitrogen-Doped Monolayer Amorphous Carbon
E. J. A. dos Santos, M. L. Pereira Junior, R. M. Tromer +2
The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen d…
Raman Spectra and Excitonic Effects of the novel TaNiTe Monolayer
Alexandre C. Dias, Raphael M. Tromer, Humberto R. Gutiérrez +2
We have investigated the Raman spectrum and excitonic effects of the novel two-dimensional TaNiTe structure. The monolayer is an indirect band gap semiconductor with an…
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
Isaac de Macêdo Felix, Raphael Matozo Tromer, Leonardo Dantas Machado +3
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this st…
A 2D T-carbon 2-(111) structure with tunable electric and optical properties via chemical decorations: a first-principles investigation
Haifang Cai, Zhiwen Duan, Douglas S. Galvao +1
We proposed a new two-dimensional carbon material named 2-(111) planar T-carbon, which is obtained by slicing bulk T-carbon along its (111) crystallographic direction. 2-(111) plan…
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…
Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations
Isaac M. Felix, Raphael M. Tromer, Leonardo D. Machado +3
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metalli…
Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
Juan Gomez Quispe, Douglas Soares Galvao, Pedro Alves da Silva Autreto
Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal car…
Tuning the Electronic and Optical Properties of Two-Dimensional Diboron-Porphyrin by Strain Engineering: A Density Functional Theory Investigation
Isaac M. Felix Fabiano M. Andrade, Cristiano F. Woellner, Douglas S. Galvao +1
In the present work, we have carried out DFT simulations to investigate the electronic and optical properties of a porphyrin-based 2D crystal named 2D Diboron-Porphyrin (2DDP). We…
Selective Hydrogenation Promotes Anisotropic Thermoelectric Properties of TPDH-Graphene
Caique Campos de Oliveira, Douglas Soares Galvao, Pedro Alves da Silva Autreto
We have combined DFT calculations with the Boltzmann semiclassical transport theory to investigate the effect of selective hydrogenation on the thermoelectric properties of tetra-p…
On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer
Raphael M. Tromer, L. A. Ribeiro Júnior, Douglas S. Galvão +2
Two-dimensional carbon allotropes have attracted much attention due to their extraordinary optoelectronic and mechanical properties, which can be exploited for energy conversion an…