| Full text | |
| Author(s): |
Ribeiro, Israel C.
;
Moraes, Pedro Ivo R.
;
Bittencourt, Albert F. B.
;
Da Silva, Juarez L. F.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | Applied Surface Science; v. 678, p. 16-pg., 2024-09-04. |
| Abstract | |
Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional theory calculations to understand the effects induced by 17 different organic cations on the passivation (P-cations) of thin two-dimensional P2(MAn-1)PbnI3n 2 (MA n- 1 )Pb n I 3 n +1 perovskites films, where n = 1 and 2. We found that the interactions between different types of P-cations and the inorganic slab affect the length and angles of the bonds within the inorganic framework (PbI6-octahedra). 6-octahedra). In general, the binding mechanism includes the interactions of organic cations with the inorganic framework, which leads to the accumulation of electron density within the halides, indicative of Br & oslash;nsted-Lowry acid-base interactions. Oxygenated groups facilitate additional H-bond formation through-OH and-COOH groups, promoting the localization of the electron density between layers and improving the energetic stability of the system. Based on the results and analysis, we found that three Pcations might have higher potential for real-life applications, namely 4-fluorophenylethylammonium (FPEA), phenylethylammonium (PEA) and butylammonium (BtA). (AU) | |
| FAPESP's process: | 22/12778-5 - Computational material science applied to the screening of materials |
| Grantee: | Albert Frederico Barbosa Bittencourt |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 23/12824-0 - Catalyst Screening for Electrochemical Water Splitting based on Computational Material Design Techniques |
| Grantee: | Pedro Ivo Rodrigues Moraes |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Multi-user Equipment Program |
| FAPESP's process: | 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Research Grants - Research Centers in Engineering Program |
| FAPESP's process: | 17/11937-4 - A sustainable path to methane conversion by advanced electrochemical technologies |
| Grantee: | Fabio Coral Fonseca |
| Support Opportunities: | Research Grants - Research Centers in Engineering Program |