Materials by design: from quantum materials to energy applications

• Grant number: 23/09820-2
• Support Opportunities: Research Projects - Thematic Grants
• Start date: July 01, 2024
• End date: June 30, 2029
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Gustavo Martini Dalpian
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Pesquisadores principais: Adalberto Fazzio ; Alexandre Reily Rocha ; Amauri Jardim de Paula ; Carlos César Bof Bufon ; Fabio Furlan Ferreira ; José Antonio Souza
• Associated researchers: André Sarto Polo ; Andreia Fonseca de Faria ; Caio Henrique Lewenkopf ; Carlos Augusto Mera Acosta ; Daniel Roberto Cassar ; Felipe David Crasto de Lima ; Fernando Pereira Sabino ; Filipe Matusalém de Souza ; James Moraes de Almeida ; Jorge Mario Osorio Guillén ; José Eduardo Padilha de Sousa ; Juan Camilo Alvarez Quiceno ; Luana Sucupira Pedroza ; Lucas Martin Farigliano ; Marcio Jorge Teles da Costa ; Márcio Sampaio Gomes Filho ; Mariana Rossi Carvalho ; Maykon Alves Lemes ; Odair Pastor Ferreira ; Pedro Alves da Silva Autreto ; Roberto Hiroki Miwa ; Simon Billinge ; Valeria Spolon Marangoni ; William Fernando Espinosa García
• Associated research grant(s): 24/15395-5 - First principles studies of surfaces and interfaces in quantum materials and materials for energy, AV.BR; 24/16896-8 - Multi-user equipment approved in grant 2023/09820-2: optical property measurement system, AP.EMU
• Associated scholarship(s): 24/21550-3 - Enhancing the Stability of Perovskites: Effects of Temperature and Pressure on Extended Defects and Grain Boundaries, BP.PD; 25/04149-6 - Charge carrier transport study in 2D systems for solar energy conversion, BP.DD; 24/16774-0 - Active learning for the development of new metallic nanoparticles: applications in electrocatalysis, BP.DD; + associated scholarships 24/22048-0 - Topological non-crystalline materials: Electronic Transport, BP.DD; 24/21590-5 - Tuning the properties of low dimensional halide perovskites, BP.DD; 24/18568-8 - Study of the local order in lead-free double perovskites, BP.PD; 24/18045-5 - Technical and Scientific Support for Measurements of Electrical Transport and Optical Properties, BP.TT; 24/18240-2 - Physical Property Dependence on Dimensionality in Hybrid Halide Perovskites, BP.PD; 24/18833-3 - Synthesis and structural characterization of organic-inorganic halide perovskites, BP.IC; 24/17010-3 - Study of platinum nanoparticles for hydrogen evolution reactions: Bringing experiments closer to theory, BP.IC; 24/13697-4 - Natural Language Processing for data extraction on CO2 reduction reactions, BP.IC; 24/13738-2 - Extracting information from scientific articles using natural language processing: towards the design of solid oxide fuel cells, BP.IC - associated scholarships

Abstract

Advances in many technologies such as renewable and sustainable energy, quantum computation, data storage, and different types of sensors for applications ranging from health to agriculture, depend on our ability to design and realize materials with desired/optimal properties. In this perspective, materials discovery and design intimately depend on joint efforts between materials simulation, synthesis, and characterization. Computational tools for materials simulation have acquired an advanced level of maturity, and when coupled with data science concepts, can lead to new ways of developing materials with targeted properties. At the same time, experimental synthesis methods are becoming eco-friendly and the search for synthesis routes with reduced cost and carbon footprint will lead to compounds with an increased possibility to reach the market. From a characterization perspective, the development of advanced facilities such as the SIRIUS synchrotron light source is taking us to a position where the more subtle structural, electronic, and magnetic properties can be evaluated with precision. This project will put together researchers with a background in different areas of materials research to optimize the development and understanding of materials. Besides the development of fundamental works and techniques inside each of the fronts above, we will focus on challenges that involve the convergence between simulation, synthesis, and characterization teams. We also aim to build prototype functional devices with the designed materials, closing the cycle from the computational design towards applications. Considering the expertise of the team and the main national demands, we will focus on materials for energy, including halide perovskites and other semiconductors, and quantum materials such as topological insulators and spin-splitted compounds. As a way to stay upfront on the developments of the area, we will also have efforts focusing on developments in fundamental methodologies related to the area of condensed matter physics. (AU)

Scientific publications

(9)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

ARAUJO, A. L.; DE LIMA, F. CRASTO; FAZZIO, A.. Reentrant topological phase in half-Heusler compounds. PHYSICAL REVIEW MATERIALS, v. 8, n. 12, p. 7-pg., 2024-12-05. (22/08478-6, 23/12336-5, 19/20857-0, 17/02317-2, 23/09820-2)

DIOGO, EMILAY B. T.; DA SILVA, EUFRANIO N.; OLIVEIRA, WILLIAN X. C.; STUMPF, HUMBERTO O.; FABRIS, FERNANDO; DE ALMEIDA, ADRIELE A.; KNOBEL, MARCELO; FERREIRA, FABIO F.; NUNES, WALLACE C.; PEDROSO, EMERSON F.; et al. Isostructural Oxamate Complexes with Visible Luminescence (Eu³⁺) and Field-Induced Single-Molecule Magnet (Nd³⁺). CHEMISTRY-AN ASIAN JOURNAL, v. N/A, p. 13-pg., 2024-10-31. (21/13592-0)

NARCISO PEDROSA, RENAN; VILLEGAS, CESAR E. P.; REILY ROCHA, ALEXANDRE; AMORIM, RODRIGO G.; SCOPEL, WANDERLA. Interlayer Excitons and Radiative Lifetimes in MoSe₂/SeWS Bilayers: Implications for Light-Emitting Diodes. ACS APPLIED NANO MATERIALS, v. 8, n. 10, p. 8-pg., 2025-03-03. (21/14335-0, 23/09820-2, 23/11751-9)

PAULIN, JOAO V.; BUFON, CARLOS C. B.. Sustainable brain-inspired electronics: digging into natural biomaterials for healthcare applications. RSC SUSTAINABILITY, v. 2, n. 11, p. 29-pg., 2024-09-27. (20/15869-6, 14/25979-2, 23/09820-2)

LYU, PEIFEN; MATUSALEM, FILIPE; DENIZ, ECE; ROCHA, ALEXANDRE REILY; LEITE, MARINA S.. In Situ Solid-State Dewetting of Ag-Au-Pd Alloy: From Macro- to Nanoscale. ACS APPLIED MATERIALS & INTERFACES, v. 16, n. 45, p. 11-pg., 2024-11-04. (20/06896-0, 21/14335-0, 23/09820-2, 17/02317-2, 23/11751-9)

QUINTERO, LEONARDO; SOUZA, JOSE ANTONIO. Releasing charge transport barriers at low bias in perpendicularly aligned 2D halide perovskite. SURFACES AND INTERFACES, v. 55, p. 9-pg., 2024-12-01. (21/11446-6, 23/09820-2)

DOS SANTOS, WASHINGTON F.; AMORIM, FELIPPE; REILY ROCHA, ALEXANDRE. Simulating graphene-based single-electron transistor: incoherent current effects due to the presence of electron-electron interaction. Nanotechnology, v. 36, n. 2, p. 8-pg., 2025-01-13. (23/09820-2, 23/11751-9, 17/02317-2, 21/14335-0)

POLIMANTE, LUCAS; DA SILVA, JULIANA PEREIRA; FERREIRA, FABIO FURLAN; POLO, ANDRE SARTO. Enhancing the stability of methylammonium-based perovskite solar cells prepared in ambient conditions by adding formamidinium cations. SOLAR ENERGY MATERIALS AND SOLAR CELLS, v. 285, p. 8-pg., 2025-06-15. (17/11986-5, 23/09820-2, 22/07268-8)

FREITAS, ANDRE L. M.; CATURELLO, NAIDEL A. M. S.; TOFANELLO, ARYANE; KANEKO, ULISSES F.; CORREA, LUCAS E.; DOS REIS, RICARDO D.; FERREIRA, FABIO F.; DALPIAN, GUSTAVO M.; SOUZA, JOSE A.. Releasing trapped excitons in 2D perovskites via pressure annealing: a cooperative interplay between lattice strain and the electronic structure. MATERIALS CHEMISTRY FRONTIERS, v. 9, n. 3, p. 13-pg., 2024-12-11. (23/12165-6, 20/09563-1, 19/21656-8, 18/00823-0, 23/09820-2, 21/11446-6)