| Texto completo | |
| Autor(es): |
Ribeiro, Israel C.
;
Moraes, Pedro Ivo R.
;
Bittencourt, Albert F. B.
;
Da Silva, Juarez L. F.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry C; v. 127, n. 28, p. 11-pg., 2023-07-07. |
| Resumo | |
Metalhalide semiconductors have great potential for real-lifephotovoltaic applications; however, surface defects induce severalchallenges to thermodynamic stability. Here, we employed densityfunctional theory calculations within van der Waals corrections (D3)to investigate the role of monovalent cations (Li, Na, K, Rb, andCs) in the passivation of 2D perovskite ultrathin films, namely, A(2)(MA( n-1))Pb n I3n+1, where n = 1 (monolayer) and n = 2 (bilayer). We found connectionsbetween the periodic trends of alkaline ions, such as the ionic radius,polarizability, and electronegativity, and their direct influenceon the structural, energetic, and electronic properties of the slab.The increase in the distortion of the octahedra is affected by theionic radius, and the smaller is the alkaline ionic radius, the greateris the out-of-phase distortion of the octahedra. Consequently, wehave an increase in the band gap for systems that have greater distortions.Spin-orbit coupling effects reduce the electronic band gap,while the hybrid functional increases the band gap. Therefore, inmost cases, the scissor operator band gap matches the value obtainedfrom the PBE+D3 functional when comparing the final results, exceptfor Cs on the monolayer. The acid-base behavior of the A sitewith the octahedra promotes a charge transfer from the alkaline tothe iodide, which is more effective for systems with less electronegativealkaline ions. (AU) | |
| Processo FAPESP: | 18/21401-7 - EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC |
| Beneficiário: | Juarez Lopes Ferreira da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Equipamentos Multiusuários |
| Processo FAPESP: | 22/12778-5 - Ciência computacional de materiais aplicada à seleção de materiais |
| Beneficiário: | Albert Frederico Barbosa Bittencourt |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 17/11631-2 - CINE: desenvolvimento computacional de materiais utilizando simulações atomísticas, meso-escala, multi-física e inteligência artificial para aplicações energéticas |
| Beneficiário: | Juarez Lopes Ferreira da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Centros de Pesquisa Aplicada |
| Processo FAPESP: | 17/11937-4 - Rota sustentável para a conversão de metano com tecnologias eletroquímicas avançadas |
| Beneficiário: | Fabio Coral Fonseca |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Centros de Pesquisa Aplicada |