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Josquin Sedas Tchumamo Nkouonga (Department of Physics, Faculty of Science, University of Douala, P.O. Box 24157, Douala, Cameroon)Theory and Simulation of MaterialsPoster
In this study, the thermoelectric properties of $Zn_{1-x}Co_xO$ (x=0.03, 0.1, 0.4) have been investigated by using the first principles calculations based on the combination of the density functional theory model "QUANTUM EXPRESSO” with the semi-classical transport theory software “BoltzTraP”. The DFT model has shown solid abilities to reproduce the electronic structure of the material of...
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Javier Alanis Perez (CIACyT-UASLP)Theory and Simulation of MaterialsOral
The III-Nitride (GaN, AlN, etc) exhibits unique properties that excel other III-V materials. These properties include the high dielectric breakdown voltage, wide bandgap, and high thermal conductivity. However, the monolithic integration of these compounds in Si substrates has been hindered by the mismatch in its fundamental physical properties such as their lattice constant, polarity and the...
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Raul Eduardo Santoy Flores (Centro de Nanociencias y Nanotecnología, UNAM)Theory and Simulation of MaterialsPoster
The III-V semiconductors are often used to growth technologies like molecular beam epitaxy. Moreover, the interest in the structure and stability of the (001) surfaces has also been caused by the rich variety of surface reconstructions. The large number of surface reconstructions observed on III-V (001) surfaces have prompted attempts to classify and understand them from a more general point...
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Mr Luis Enrique López González (Centro de Nanociencias y Nanotecnología. Universidad Nacional Autónoma de México)Theory and Simulation of MaterialsOral
The environmental impact caused by man has reached levels of no return. Among the problems of this nature are climate change and air pollution. The use of materials to remove contaminants has been widely studied. However, the search for new materials that improve efficiency in contaminant removal has been constant. In this sense, gold is known for its ability to improve various material...
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Jair Dominguez (CICESE-UNAM)Theory and Simulation of MaterialsOral
Transition metal dichalcogenides have garnered attention because of their unique physical properties. Janus monolayers with different chalcogen layers may increase their versatility and range of applications. Paez et al. 10.1038/s41598-021-00287-6 demonstrated that charge-density asymmetry generates curvature in MoSeS nanotriangles and, consequently, an increase in their reactivity....
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Mr César Augusto Romero Ramos (Universidad de Sonora)Theory and Simulation of MaterialsPoster
In this paper, we present an extension of the plane-wave method (PWM) to compute the complex band structure of thermal wave crystals (TWCs). The structural periodicity of TWC allows the possibility to manipulate non-Fourier heat via wave interference. While the Cattaneo-Vernotte (CV) heat conduction theory accurately models oscillatory wave-like propagation of heat in TWCs, obtaining an...
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Dr A. C. Martínez Olguín (CONAHCyT-Facultad de Ciencias Físico Matemáticas, Universidad Autónoma de Coahuila)Theory and Simulation of MaterialsOral
Currently, platinum coordination complexes are employed in treating diseases like cancer. These complexes act as anticancer by disrupting DNA configurations, thereby preventing cell damage. However, these drugs make no distinction between healthy and cancerous cells, which is crucial for cancer treatment. Encapsulating these complexes in nanotubes may potentially mitigate their interactions...
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Francisco Emmanuel Sánchez Zacate (Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional)Theory and Simulation of MaterialsPoster
Superconducting materials are capable of carrying electric current densities four orders of magnitude greater than that of a copper wire. A promising method to enhance the critical current density (Jc) in High-Temperature Superconductors is the ion irradiation. The objective is to create imperfections into the crystalline structure of the material, which serve as pinning points for the...
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R. C. García Zúñiga (Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada)Theory and Simulation of MaterialsPoster
Currently, there are different photothermal techniques (PTT) for the characterization of materials that allow obtaining thermal properties from the evolution of temperature over time, based on the generation and detection of thermal waves (TW). The PTT used here is the one proposed for the first time by Nordal and Kanstad in 1979 [1], which they called Photothermal Radiometry (PTR). This...
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Carlos Alberto Carpio Amador (CINVESTAV)Theory and Simulation of MaterialsPoster
Density Functional Theory (DFT) is the best way to solve the Schrödinguer equation for a many-body system. Could be used to find the normal vibrational modes for a molecule, for a molecule assembled by many atoms the exact solution is hard to get. There are only a few articles with computational calculations of the vibrational modes of the markers, because the current development of the DFT...
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Reyes García Díaz (CONAHCYT-Universidad Autónoma de Coahuila, Facultad de Ciencias Físico Matemáticas Prol. David Berlanga S/N Edif. “A” Unidad Camporredondo C.P. 25000, Saltillo, Coahuila, México)Theory and Simulation of MaterialsPoster
Ceramic composites with single-walled carbon nanotubes have proven a relevant increase in the mechanical resistance and thermal and electrical conduction. Graphene is a two-dimensional (2D) material with a very large surface area and good electrical conduction, among other properties. However, graphene oxide (GO) is a more accessible material to be synthesized with suitable properties for...
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Roberto Silva Gonzalez (CINVESTAV-QUERETARO)Theory and Simulation of MaterialsOral
Density Functional Theory using the Hubbard correction (DFT+U), as well as the generalized gradient approximation (GGA) to the exchange-correlation part of the total energy, were implemented to investigate the structural and electronic properties of wurzite ZnO-O (0001) polar surface. To study the stability of the ZnO-O (0001) surface, we minimize the total energy as a function of different...
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Arturo Ruiz Vargas (Instituto Politécnico Nacional)Theory and Simulation of MaterialsPoster
Polymeric composite materials are among the most researched in the industry because of their excellent performance in several applications that combine the properties of metals or ceramics with the lightness and flexibility of polymers. Percolation theory is relevant in research on these materials because it allows the estimation of the percolation threshold $f_c$, which is the critical...
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Otniel García Domínguez (Universidad Autónoma de Coahuila)Theory and Simulation of MaterialsPoster
Graphyne and graphene are two allotropes of carbon. Both are bidimensional materials but they have different electronic properties. We have performed spin polarized first principles calculations to study the doping effects on the electronic and structural properties of graphene and graphyne. Graphene layers have been modeled using the 4x4 periodic supercells. Vacancies and Stone Wales defects...
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Mr Ernesto Alonso Guerrero García (Universidad Autónoma de Ciudad Juárez)Theory and Simulation of MaterialsPoster
In July 2023, researchers led by Sukbae Lee, et al., announced the creation of the first room-temperature superconductor (RTS) with a critical temperature (Tc) of 400 K. The material, named LK-99, is a lead phosphate apatite (Pb10P6O25) doped with copper ions (Cu2+). Theoretical studies have demonstrated the possibility of superconductivity in the crystal lattice of LK-99, especially with...
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Jonathan Efrain Rodriguez Hueso (CICESE)Theory and Simulation of MaterialsOral
Understanding and manipulating materials at the atomic scale has become a fundamental aspect of engineering the materials involved in high-performance devices. In the present work, we report the sensing behavior and structural properties of the titanium dioxide surface (TiO2) of the optimized structures and describe the structural and electronic properties of the interaction between the...
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Rodrigo Ponce Perez (CNyN UNAM)Theory and Simulation of MaterialsPoster
In this work, Bi4Ge3O12 doped with Eu3+ was investigated experimentally and theoretically. The synthesis of several samples with different Eu3+ concentrations was carried out by the polymeric precursor method. Photoluminescence spectroscopy was performed, and it shows the typical electronic transitions of Eu3+. FTIR interpretation of samples allows us to infer that Eu3+ substitutes not only...
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Jose Mario Galicia Hernandez (Centro de Nanociencias y Nanotecnologia (UNAM))Theory and Simulation of MaterialsOral
We have performed a first principles study based on the Density Functional Theory, focused on the adsorption of short-chain aldehydes on 2D-As-P compounds. The aim of the work is to test the catalytic properties of these 2D systems, as the proposed molecules own particular characteristics in their structure and chemical reactivity. In the study we use a selective hydrogenation of the 2D...
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Gregorio Hernandez Cocoletzi (Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, Mexico)Theory and Simulation of MaterialsPoster
Silver (Ag) deposit on high index silicon (Si) surfaces is investigated using first principles total energy calculations within the density functional theory (DFT). Two surfaces are considered, namely Si(114) and Si(5512), and several Ag concentrations are used, starting with one Ag atom up to two monolayers. Special attention is paid on the atomic wire formation. The first step is to...
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José Alfredo Camargo Martínez (Universidad Internacional del Trópico Americano - Unitrópico. Grupo de Investigación CIBAIN.)Theory and Simulation of MaterialsOral
In this work, we investigated the structural, electronic and phonon properties of H3S, D3S, MgB2 y Nb-bcc conventional superconductors using density functional theory. Our interest is focused on evaluating the effect of pressure on the electronic and phononic properties of some well-known superconducting compounds, with the idea of establishing possible correlations with observed patterns in...
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Dr Elizabeth Fernández García (CNyN-CICESE)Theory and Simulation of MaterialsPoster
Metal oxides and carbon materials are exceptionally compatible material choices for electrode materials on supercapacitors due to their capacity to provide high pseudocapacitance and superior electrical conductivity. Among metal oxides, MnO2 possesses one of the highest theoretical pseudocapacitances, and birnessite layered polyphorm allows fast charge-discharge electrosorption. This...
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Jorge Luis Medrano Mendieta (Universidad Autónoma de Coahuila)Theory and Simulation of MaterialsPoster
The Madelung constant is a geometric quantity related to the electrostatic potential energy of a crystal. It is the sum of all the ionic interactions in the lattice based on the three dimensional positions of the ions and takes into account the distance and charge of each ion. The Madelung constant is important in understanding the properties and behavior of crystals. In this work, a code...
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Reyes García Díaz (CONAHCYT-Universidad Autónoma de Coahuila, Facultad de Ciencias Físico Matemáticas Prol. David Berlanga S/N Edif. “A” Unidad Camporredondo C.P. 25000, Saltillo, Coahuila, México)Theory and Simulation of MaterialsOral
Water polluted by lead (Pb) produces health problems. At high levels of exposure to lead the brain and central nervous system can be severely damaged. Lead in human being can produce coma, convulsions and even death. Currently, pollution is an important global problem that have motivated several groups to develop experimental and theoretical investigation using different methods for removing...
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María Fernanda Martínez González (Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria)Theory and Simulation of MaterialsPoster
In the last decades, photocatalysis has been extensively studied for applications in air and water treatment, water splitting, and antimicrobial purposes. Despite its potential, the practical application of photocatalysis remains limited by low photocatalytic efficiency and poor stability. Considerable efforts have been devoted to enhancing the photocatalytic to enhance charge transport under...
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Sandra Julieta Gutierrez Ojeda (Instituto de Fisica, Universidad Nacional Autonoma de Mexico)Theory and Simulation of MaterialsOral
structural, electronic and magnetic properties of passivated surface of Two-dimensional Cr2C MXene were studied by Density Functional Theory with spin polarization. The most possible surface termination after synthesis (Cl, F, O2 and OH) were considered. For this study high symmetry sites adsorption were considered and the biaxial and uniaxial strain, from -5% to 5% to represent compressive...
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Abigail del Pilar Valdés Guajardo (Universidad Autónoma de Coahuila)Theory and Simulation of MaterialsPoster
GaAs is a semiconductor of the III-V family that is distinguished by its properties such as high electronic mobility, this property allows transistors to work at high frequencies. It also has a larger band gap than Si, so it maintains its properties at higher temperatures. However, by reducing the dimensionality of GaAs, the semiconductor behavior changes. In this work the structural,...
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Carlos Antonio Corona García (Centro de Nanociencias y Nanotecnología-UNAM)Theory and Simulation of MaterialsOral
The strontium ruthenate (SrRuO3) perovskite is a ferromagnetic material that crystallizes in three phases (tetragonal, orthorhombic, and cubic). This perovskite has been widely studied in the last fifty years due to its high conductivity, Curie temperature of 160 K, and because it is chemically inert. To this day, most studies focus on the orthorhombic bulk system, but less effort has been put...
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Victor Quintanar-Zamora (Posgrado en Nanociencias, Centro de Investigación Científica y de Educación Superior de Ensenada, Baja California), Rodorigo Ponce-Pérez (Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México), Jesús Antonio Díaz (Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México)Theory and Simulation of MaterialsOral
The present work studies the growth of TaN thin films by reactive pulsed laser deposition (PLD) on MgO (001) substrates. Cross-section micrographs acquired by transmission electron microscopy (TEM) reveal that the epitaxial relation between the TaN film and the MgO substrate is $[001]_{TaN}/[001]_{MgO}$. Furthermore, the films exhibit a lattice mismatch with the substrate around 3%. In...
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Dr Christian Alejandro Celaya López (Centro de Nanociencas y Nanotecnología-UNAM)Theory and Simulation of MaterialsOral
Over time, several research groups have focused on studying proposals to activate the surface of molybdenum disulfide (MoS$_2$) monolayer, which is almost inert in the pristine form [1]. Herein, we present a theoretical study that investigates the conformational behavior and chemical reactivity of a (ZnO)$_{12}$ nanobubble attached to a MoS$_{2}$-S defective monolayer [2,3]. Our analysis...
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Mr Gabriel Martinez Gutierrez (Centro de Investigación Científica de Educación Superior de Ensenada, Centro de Nanociencias y Nanotecnología)Theory and Simulation of MaterialsPoster
Hydrogen generation is complex because it requires high energy; an example is electrolysis, which needs 2.456 eV/particle to dissociate it [1]. Different materials have been investigated to achieve water splitting. Bismuth oxyhalides (BiOX, X = Cl, Br, I) are constantly investigated due to their efficient catalytic properties, among them recently the material BiOI (2x1) has been studied, which...
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