A5103101949- Advanced Thermoelectric Materials and Devices
- 2D Materials and Applications
- Perovskite Materials and Applications
- Machine Learning in Materials Science
- Thermal properties of materials
- Thermal Expansion and Ionic Conductivity
- Solid-state spectroscopy and crystallography
- Chalcogenide Semiconductor Thin Films
- Structural Health Monitoring Techniques
- Model Reduction and Neural Networks
- Metallurgy and Material Forming
- Numerical methods in engineering
- Topological Materials and Phenomena
- Microstructure and mechanical properties
- Microstructure and Mechanical Properties of Steels
Jorge Basadre Grohmann National University
2024-2025
Metal halide perovskites are crystalline materials with a sharp increase in popularity and rapidly becoming major contender for optoelectronic device applications. In this work, we provide the features of possible novel candidate, ZSnCl
Influence of compositionally induced defects on the vibrational properties device grade Cu
Abstract The quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional parameters. In this work, we comprehensively investigate structural, electronic, transport, phonon, and properties $$\gamma $$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>γ</mml:mi> </mml:math> -Pb $$_2$$ <mml:mmultiscripts> <mml:mrow/> <mml:mn>2</mml:mn> </mml:mmultiscripts> XY (X=S, Se; Y=Se, Te; X $$\ne <mml:mo>≠</mml:mo> Y) using...
Metal-halide perovskites are recognized as cutting-edge solar energy technology, boasting remarkable absorption capabilities, minimal environmental impact, and cost-effectiveness. This study delves into the structural stability, mechanical optoelectronic properties of lead-free halide perovskites, specifically XMgI
The enhancement of thermoelectric properties in CoSb3 through atom substitution and hydrostatic pressure application is a promising avenue. Herein, we conducted comprehensive theoretical investigation into the structural, electronic, characteristics CoSb3−xAx (A = Ge, Se, Te; x 0.125, 0.250) using density functional theory coupled with Boltzmann transport theory. By subjecting system to pressures ranging from 0 20 GPa substituting Sb atoms, evaluated enthalpy formation predict stability,...
We present an exploratory study of the possibilities Deep Ritz Method (DRM) for modeling strain localization in solids as a sharp discontinuity displacement field. For this, we use regularized strong kinematics within variational setting elastoplastic solids. The corresponding mathematical model is discretized using Artificial Neural Networks (ANNs). architecture takes care kinematics, while statement boundary value problem taken by loss function. main idea behind this approach to solve both...
Thermoelectricity offers an efficient means of converting heat directly into electricity without greenhouse gas emissions. Recently, the hexagonal γ-GeSe phase and a new class monolayers called Janus have been synthesized, exhibiting exceptional thermoelectric properties. In this study, we investigate phonon thermal transport in γ-Ge2SSe under biaxial strain using density functional theory Boltzmann theory. Our analysis reveals that acoustic modes, particularly transverse longitudinal...
We have investigated the materials, in 1T phase for SnX$_{2}$ (X = Se, Te) and Janus SnSeTe monolayers, through combined density functional theory calculations with Boltzmann transport equations, since monolayers lower (better) lattice thermal conductivity (figure of merit ZT) than 2H phases. Our results showed that 1T-monolayer has an intermediate behavior between SnSe$_2$ SnTe$_2$ 1T-monolayers at 800 K figure ZT p-type a maximum value 1.07, while it is 2.04 1.45 1T-monolayers,...