Computational design of stable halide perovskites: effects of defects, alloys, and pressure

• Grant number: 21/14422-0
• Support Opportunities: Regular Research Grants
• Start date: April 01, 2022
• End date: March 31, 2025
• 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
• Associated researchers: Carlos Augusto Mera Acosta ; Fernando Pereira Sabino ; José Antonio Souza ; Lucas Martin Farigliano ; Naidel Antonio Moreira dos Santos Caturello ; Ricardo Donizeth dos Reis
• Associated research grant(s): 22/14221-8 - Discovery and design of new compounds: halide perovskites and quantum materials, AP.R SPRINT
• Associated scholarship(s): 24/03830-9 - Training force Fields for molecular dynamics using machine learning, BP.TT

Abstract

The use of halide perovskites in solar cells and other devices continues to attract the attention of researchers worldwide, and efficiencies in energy conversion of almost 30% have been reported. A current limitation for the proper commercialization of these devices is the reduced stability of the involved materials, which are relatively unstable to exposure to moisture causing phase separation. In this project, we will use computational quantum mechanical methods to find ways to increase the structural stability of these compounds. Several strategies will be evaluated, including the use of different thermodynamic handles such as pressure and temperature and external factors such as alloying, the inclusion of defects and dopants, and the design of low dimensional structures. Our findings will be shared with experimental collaborators that will work on the synthesis and characterization of the most promising candidates. (AU)

Scientific publications

(7)

(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)

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., 2023-05-01. (20/09563-1, 17/02317-2, 21/11446-6, 21/14422-0, 21/10585-2, 18/14181-0, 19/21656-8)

MORAIS, ELIANE A.; CATURELLO, NAIDEL A. M. S.; LEMES, MAYKON A.; FERREIRA, HENRIQUE; FERREIRA, FABIO F.; ACUNA, JOSE J. S.; BROCHSZTAIN, SERGIO; DALPIAN, GUSTAVO M.; SOUZA, JOSE A.. Rashba Spin Splitting Limiting the Application of 2D Halide Perovskites for UV-Emitting Devices. ACS APPLIED MATERIALS & INTERFACES, v. 16, n. 3, p. 10-pg., 2024-01-13. (21/03640-7, 20/11560-0, 23/10982-7, 19/21656-8, 23/08771-8, 21/11446-6, 21/14422-0)

SABINO, FERNANDO P.; ZHAO, XIN GANG; DALPIAN, GUSTAVO M.; ZUNGER, ALEX. Impact of symmetry breaking and spin-orbit coupling on the band gap of halide perovskites. PHYSICAL REVIEW B, v. 110, n. 3, p. 10-pg., 2024-07-30. (21/11786-1, 21/14422-0)

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., 2023-05-03. (17/02317-2, 20/09563-1, 21/14422-0, 22/07350-6, 19/21656-8)

SABINO, FERNANDO P.; DALPIAN, GUSTAVO M.; ZUNGER, ALEX. Light-Induced Frenkel Defect Pair Formation Can Lead to Phase-Segregation of Otherwise Miscible Halide Perovskite Alloys. ADVANCED ENERGY MATERIALS, v. N/A, p. 10-pg., 2023-10-11. (17/02317-2, 21/14422-0, 21/11786-1)

FARIGLIANO, LUCAS MARTIN; RIBEIRO, FABIO NEGREIROS; DALPIAN, GUSTAVO MARTINI. Phase transitions in CsPbBr₃: evaluating perovskite behavior over different time scales. MATERIALS ADVANCES, v. 5, n. 14, p. 8-pg., 2024-06-04. (21/14422-0)

MORAIS, ELIANE A.; LEMES, MAYKON A.; SOUZA, NATALILIAN R. S.; ITO, AMANDO SIUITI; DUARTE, EVANDRO L.; SILVA, RONALDO S.; BROCHSZTAIN, SERGIO; SOUZA, JOSE A.. Unraveling Interfacial Photoinduced Charge Transfer and Localization in CsPbBr₃ Nanocrystals/Naphthalenediimide. ACS OMEGA, v. 9, n. 20, p. 9-pg., 2024-05-09. (23/01316-3, 23/10982-7, 21/14422-0, 17/02317-2)