Research

Development and Maintenance of Multiuser Infrastructure for Applied Research Network for Design and Investigation of New Materials for Renewable Energy Solutions: A Theoretical-Experimental Approach

Description: The research project to be developed by groups from the Physics and Chemistry Institutes of the University of Brasília, in collaboration with the Physics Institutes of the Federal University of Goiás and the Federal University of Mato Grosso, has as its main objective the design and study of the electronic and structural properties of new materials aimed at energy conversion applications. The collaborations extend to other national and international universities, expanding the scope and diversity of research. The proposal focuses on the development and analysis of innovative materials, such as natural dyes, conductive polymers, hybrid perovskites, transition metal dichalcogenides (TMDs) and carbon allotropes in two and three dimensions. These materials are investigated from both a theoretical and experimental point of view, in a joint effort of researchers from the areas of physics and chemistry. From a theoretical point of view, the project seeks to understand in detail the underlying physical processes, including the transport, transfer, separation and recombination of charge carriers in organometallic heterojunctions, frequently used in photovoltaic devices. The advanced computational study aims at the design of new materials, providing a detailed physical description of the photoconversion mechanisms, analyzing mechanical, electronic, thermal and optical properties. In the experimental scope, the project aims at the development of electronic nanodevices using molecular dyes, conductive polymers, organic semiconductors, perovskites and TMDs as active layers. These devices will be designed to be stable and resistant to degradation, with a focus on improving the efficiency and reducing the costs of solar panels compared to existing technologies. The integrated approach, combining the development of new materials with detailed theoretical and experimental descriptions, will contribute to a better understanding of the physical and chemical processes involved in the operation of hybrid photovoltaic devices. In addition, the results obtained are expected to boost both the advancement of academic knowledge and the development of new technologies with potential for significant industrial impact.

Status: In progress; 

Nature: Research.

Link: Rede de Pesquisa e Desenvolvimento do Centro Oeste 

Funder: Federal District Research Support Foundation - Financial aid.

Automation of Force Fields in TMD Monolayers using Predictive and Generative AI

Description: Extreme events and climate change have placed significant pressure on the discovery and improvement of functional materials. In this sense, the tools to perform this discovery are transforming year after year with data generation and artificial intelligence, used in new ways to overcome existing challenges. The project seeks to identify the limiting factors for the use of a specific class of materials called two-dimensional transition metal dichalcogenides (TMDs), such as MoS2 and WS2, using state-of-the-art techniques in materials science combined with advanced artificial intelligence (AI) techniques. The project's main objectives are: to identify changes in the absorption, IR and Raman spectra for each crystalline phase; to screen for changes in the linear optical response; to evaluate the relative stability between the phases; to develop a digitalized and automated training protocol for the generation of force fields using ab initio molecular dynamics data; and to automate the workflow for mechanical analyses and phase transitions. Using artificial intelligence techniques, the project will integrate generative and predictive AI approaches (such as MTP and Neural Networks) to generate accurate force fields. This will allow us to predict not only the properties of interest, but also phase transition mechanisms, with the aim of creating a digitalized database that meets the FAIR and TRUE principles. The final product of this proposal is that the developed protocol can be widely extended to other two-dimensional materials, thus establishing a standard procedure for the automated generation of AI-assisted force fields, driving advances in optoelectronic, thermoelectric and photovoltaic devices.

Status: In progress; 

Nature: Research.

Funder: National Council for Scientific and Technological Development (CNPq) - Financial aid.

Design of two-dimensional heterostructures for application in high-performance solar cells

Description: Over the past 40 years, the demand for electrical energy has grown rapidly, making fossil fuel consumption excessive, which has raised awareness of the need for new clean and renewable energy sources. In order to take advantage of the solar potential, several efforts have been directed towards the manufacture of more efficient solar cells. In the last decade, the experimental production of graphene has opened the door to the production of new two-dimensional (2D) materials, enabling the third generation of solar cells. 2D materials, formed by layers of one or more atoms, have been widely investigated during this period, due to their great potential for various applications and investigation of new phenomena. Transition metal dichalcogenides (TMDC) are among the most important and widely studied 2D materials, mainly because the bandgap of these materials is in the region of solar radiation emission. There is great interest in obtaining a deeper understanding of the excitonic properties of heterostructures and alloys formed by compounds of these two classes of materials, with the aim of obtaining an increase in the energy conversion performance of solar cells. This is why we will study different types of heterostructures using TMDCs in this project. The main objective of this work is to investigate the applicability of TMDCs and their vdW heterostructures, studying mechanisms of performance increase in solar energy conversion, through optical band gap control resulting from excitonic effects. Degradation mechanisms through oxidation and defect tolerance will be investigated in order to better understand such mechanisms and how they affect the performance of these devices. For this purpose, we will employ experimental techniques for fabrication and characterization of these materials, and the project will be complemented with the combination of theoretical methodologies: DFT, Tight-Binding, GW and BSE, in addition to HSE.

Status: In progress; 

Nature: Research.

Funder: National Council for Scientific and Technological Development (CNPq) - Financial aid.

Materials Informatics

Description: The ability to handle and synthesize materials is of importance for the development of civilizations, to the point of marking eras of humanity, such as the Stone Age, Copper Age, Bronze Age, and Iron Age. Such divisions occur due to the strategic advantage of mastering materials, both for infrastructure and defense applications. The moment a civilization masters a significantly superior material, it makes strategic advances, with each new era being followed by an economic revolution. It is clear then that mastering new materials becomes crucial to improving and maintaining civilizations, due to making infrastructure viable for growing populations, their defense, and to promoting economic advances. The way of discovering new materials was recently revolutionized by the Materials Genome Initiative program (USA, 2011). It was noted that the use of big data techniques, combined with computer simulation, considerably reduces the cost of these processes. Such initiatives created the research area now called Materials Informatics, with fundamental advances related to big data and artificial intelligence, closely related to high-performance computing. With this in mind, this INCT Materials Informatics aims to consolidate the national scientific community of materials simulations for the use of techniques for the discovery of new strategic materials, with the objective of transferring knowledge to the productive sector and society. To this end, highly trained human resources will be trained through collaborations, events and tutorials. International collaboration with already successful projects in Materials Informatics will also be encouraged. Thus, Brazil will be able to use in an organized manner the new computational resources that are about to be acquired, consolidating its position in the international scenario of materials discovery.

Status: In progress; 

Nature: Research.

Link: INCT Materials Informatics

Funder: National Council for Scientific and Technological Development (CNPq) - Financial aid 

Funder:  Mato Grosso State Research Support Foundation  (FAPEMAT)  - Financial aid