arXiv subjects

Marcelo L. Pereira Jr

Publications and source records attributed to Marcelo L. Pereira Jr.

4 recordsLinked to original sources

arXiv2026

Theoretical Prediction of Three-Dimensional $sp^2$-free Graphyne-Based Nanomaterials via Density Functional Theory

The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in this context, graphyne (GY) represents a class of two-dimensional (2D) carbon allotropes composed of benzene rings connected by acetylenic linkages, yielding networks containing both $sp$- and $sp^2$-hybridized carbon atoms. By analogy with the transformation of $sp^2$ carbon networks such as graphene into $sp^3$-bonded diamond through interlayer covalent bonding, we construct three-dimensional (3D) GY-derived frameworks (3DGY) by covalently connecting stacked $α$-, $β$-, and $γ$-GY sheets via out-of-plane acetylene bridges. This approach converts the original $sp^2$ nodes into $sp^3$ centers while preserving the $sp$ character of the acetylenic segments, producing fully $sp$-$sp^3$ carbon networks. Structural relaxation shows that the $α$-derived framework does not converge to a stable configuration within this scheme, whereas the $β$- and $γ$-3DGY phases form stable architectures. Density functional theory (DFT) calculations, combined with ab initio molecular dynamics (AIMD) simulations, confirm the energetic, thermal, and dynamical stability of these two systems and are further used to investigate their structural, mechanical, electronic, and optical properties. Mechanical analysis reveals anisotropic elastic behavior, whereas electronic structure calculations show indirect band gaps of approximately 0.15 eV for $β$-3DGY and 1.65 eV for γ-3DGY. Optical calculations further reveal anisotropic responses, with absorption extending from the infrared to the visible. These results identify β-3DGY and γ-3DGY as new three-dimensional carbon allotropes with distinct mechanical, electronic, and optical properties.

cond-mat.mes-hall↗

arXiv2025

Structural Stability of Sulfur Depleted MoS2

Transition metal dichalcogenides (TMDs), particularly monolayer MoS2, have received increased attention in materials science and have been exploited in diverse applications from photonics to catalysis. Defects in TMDs play a crucial role in modulating their properties, and understanding defect-induced dynamics is of great importance. This study investigates the dynamics of sulfur depletion in defective monolayer MoS2, which yields stable MoS monolayers. Various defect sizes, temperature regimes, and substrate effects were investigated. Through comprehensive classical molecular (ReaxFF) molecular dynamics (MD) and ab initio MD (AIMD) simulations, we elucidate the dynamics of sulfur vacancy formation in MoS2 lattices. After removing all sulfur atoms from the top layer, several sulfur atoms from the bottom layer spontaneously migrate to the top layer as a response to increase structural stability, thus creating a MoSx alloy. These findings deepen our understanding of defect dynamics in TMDs, offering valuable insights into the controlled engineering of their properties for nanotechnology applications.

cond-mat.mtrl-sci↗

arXiv2025

Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics

This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from naphthalene and bicyclopropylidene molecules, forming a planar configuration with sp$^2$ hybridization and featuring 3-, 4-, 6-, 8-, and 10-membered rings. Cohesive energy of \SI{-7.1}{\electronvolt/atom}, absence of imaginary frequencies in the phonon spectrum, and the retention of the system's topology after ab initio molecular dynamics simulations confirm the structural stability of C$_{16}$. The nanomaterial exhibits a semiconducting behavior with a direct band gap of \SI{0.59}{\electronvolt} and anisotropic optical absorption in the $y$ direction. Assuming a complete absorption of incident light, it registers a power conversion efficiency of \SI{13}{\percent}, demonstrating relatively good potential for applications in solar energy conversion. The thermoelectric figure of merit ($zT$) reaches 0.8 at elevated temperatures, indicating a reasonable ability to convert a temperature gradient into electrical power. Additionally, C$_{16}$ demonstrates high mechanical strength, with Young's modulus values of \SI{500}{\giga\pascal} and \SI{630}{\giga\pascal} in the $x$ and $y$ directions, respectively. Insights into the electronic, optical, thermoelectric, and mechanical properties of C$_{16}$ reveal its promising capability for energy conversion applications.

cond-mat.mtrl-sci↗

arXiv2024

Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations

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 metallic and non-magnetic properties. In this study, we investigated the thermal transport properties of Irida-G using classical reactive molecular dynamics simulations. The findings indicate that Irida-G has an intrinsic thermal conductivity of approximately 215 W/mK at room temperature, significantly lower than that of pristine graphene. This decrease is due to characteristic phonon scattering within Irida-G's porous structure. Additionally, the phonon group velocities and vibrational density of states for Irida-G were analyzed, revealing reduced average phonon group velocities compared to graphene. The thermal conductivity of Irida-G is isotropic and shows significant size effects, transitioning from ballistic to diffusive heat transport regimes as the system length increases. These results suggest that while Irida-G has lower thermal conductivity than graphene, it still holds potential for specific thermal management applications, sharing characteristics with other two-dimensional materials.

cond-mat.mtrl-sci↗