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Big Data methods to tune perovskites to target properties: alloys, defects and doping

Grant number: 19/21656-8
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): January 01, 2020
Effective date (End): March 31, 2024
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Gustavo Martini Dalpian
Grantee:Fernando Pereira Sabino
Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties, AP.TEM
Associated scholarship(s):21/11786-1 - Design of alloys of halide perovskites: an approach by combination of machine learning and density functional theory, BE.EP.PD


Hybrid perovskites have been largely studied for application in solar cells, LEDs and other electronic devices. They are materials with simple synthesis, low cost and high performance that makes them a promise for clear energy and a substitutional technology for silicon. Even though the large number of studies in their properties, there are several aspects misunderstood and associated with the stability. High variation in the temperature, moisture or air exposition, and long time in the presence of light are external conditions that, when combined with the low formation energy of point defects, results in the molecule volatilization, metal segregation, crystalline phase transition, ions transport and other problems. Furthermore, the materials with high performance are composed with lead, which is extremely harmful to the environment. The alternatives to solve some of these problems are the alloys of perovskites. The alloys improve the stability of these materials, decreasing the lead concentration and also allows the possibility for band gap engineering, very important to solar cells performance. Therefore, this proposal evolves computational methods based on density functional theory with high performance and big data to understand the target properties of halide perovskites: high stability and lower concentration of lead. This study use high throughput methods in simple and alloys halide perovskites to analyze their point defects, dopants and the interaction with the light. (AU)

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Scientific publications (11)
(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)
FREITAS, ANDRE LUIZ MARTINS; TOFANELLO, ARYANE; SABINO, FERNANDO PEREIRA; FELEZ, MARISSOL RODRIGUES; MORAIS, ELIANE APARECIDA; BROCHSZTAIN, SERGIO; ACUNA, JOSE JAVIER SAEZ; DALPIAN, GUSTAVO MARTINI; SOUZA, JOSE ANTONIO. Finite-Size Effects on Cs3Cu2I5 0D Electronic Nanostructures for Ultraviolet-Emitting Applications. ACS APPLIED NANO MATERIALS, v. 6, n. 9, p. 10-pg., . (17/02317-2, 20/09563-1, 21/14422-0, 22/07350-6, 19/21656-8)
DE ARAUJO, LUIS OCTAVIO; REGO, CELSO R. C.; WENZEL, W.; SABINO, FERNANDO P.; GUEDES-SOBRINHO, DIEGO. Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites. Journal of Physical Chemistry C, v. 126, n. 4, p. 10-pg., . (19/21656-8)
BONADIO, A.; SABINO, F. P.; TOFANELLO, A.; FREITAS, A. L. M.; DE PAULA, V. G.; DALPIAN, G. M.; SOUZA, J. A.. Tailoring the Optical, Electronic, and Magnetic Properties of MAPbI(3) through Self-Assembled Fe Incorporation. Journal of Physical Chemistry C, v. 125, n. 28, p. 15636-15646, . (18/14181-0, 20/09563-1, 19/21656-8, 18/15682-3, 17/02317-2)
BONADIO, A.; ESCANHOELA, JR., C. A.; SABINO, F. P.; SOMBRIO, G.; DE PAULA, V. G.; FERREIRA, F. F.; JANOTTI, A.; DALPIAN, G. M.; SOUZA, J. A.. Entropy-driven stabilization of the cubic phase of MaPbI(3) at room temperature. JOURNAL OF MATERIALS CHEMISTRY A, v. 9, n. 2, p. 1089-1099, . (19/21656-8, 17/02317-2, 18/14181-0, 19/01785-8, 18/15682-3)
DE OLIVEIRA, LEONARDO S.; SABINO, FERNANDO P.; DE FLORIO, DANIEL Z.; JANOTTI, ANDERSON; DALPIAN, GUSTAVO M.; SOUZA, JOSE A.. Insulator-Metal Transition in the Nd2CoFeO6 Disordered Double Perovskite. Journal of Physical Chemistry C, v. 124, n. 41, p. 22733-22742, . (15/24999-2, 18/15682-3, 17/02317-2, 19/21656-8)
CATURELLO, NAIDEL A. M. S.; SABINO, FERNANDO P.; SOUZA, JOSE A.; DALPIAN, GUSTAVO M.. Pressure-Induced Stabilization of Sodium Halide Perovskites. Journal of Physical Chemistry C, v. 126, n. 8, p. 7-pg., . (19/21656-8, 18/15682-3, 17/02317-2, 20/11560-0)
SABINO, FERNANDO P.; ZUNGER, ALEX; DALPIAN, GUSTAVO M.. ntrinsic doping limitations in inorganic lead halide perovskite. MATERIALS HORIZONS, v. 9, n. 2, . (17/02317-2, 19/21656-8)
SABINO, FERNANDO P.; CHATRATIN, INTUON; JANOTTI, ANDERSON; DALPIAN, GUSTAVO M.. Hole conductivity through a defect band in ZnGa2O4. PHYSICAL REVIEW MATERIALS, v. 6, n. 6, p. 10-pg., . (17/02317-2, 19/21656-8)
DE ARAUJO, LUIS OCTAVIO; SABINO, FERNANDO P.; REGO, CELSO R. C.; GUEDES-SOBRINHO, DIEGO. Bulk Rashba Effect Splitting and Suppression in Polymorphs of Metal Iodine Perovskites. Journal of Physical Chemistry Letters, v. 12, n. 30, p. 7245-7251, . (19/21656-8)
DE ARAUJO, LUIS OCTAVIO; REGO, CELSO R. C.; WENZEL, W.; SILVEIRA, DANILO N.; PIOTROWSKI, MAURICIO J.; SABINO, FERNANDO P.; PRAMUDYA, YOHANES; GUEDES-SOBRINHO, DIEGO. How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites. Journal of Computational Chemistry, v. N/A, p. 9-pg., . (19/21656-8)
BONADIO, ARIANY; SABINO, FERNANDO P.; FREITAS, ANDRE L. M.; FELEZ, MARISSOL R.; DALPIAN, GUSTAVO M.; SOUZA, JOSE A.. Comparing the Cubic and Tetragonal Phases of MAPbI3 at Room Temperature. Inorganic Chemistry, v. 62, n. 19, p. 12-pg., . (20/09563-1, 17/02317-2, 21/11446-6, 21/14422-0, 21/10585-2, 18/14181-0, 19/21656-8)

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