| Texto completo | |
| Autor(es): |
Laranjeira, Jose A. S.
;
Azevedo, Sergio A.
;
Fabris, Guilherme S. L.
;
Sambrano, Julio R.
;
Ferrer, Mateus M.
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | COMPUTATIONAL MATERIALS SCIENCE; v. 239, p. 10-pg., 2024-04-01. |
| Resumo | |
Metal-halide perovskites, particularly inorganic cesium-lead halide perovskites, have emerged as exceptional candidates for several technological applications in the 21st century, such as photovoltaic devices, optoelectronic and photocatalysis. This study systematically investigates the CsPbI3 surfaces through density functional theory (DFT) simulations and morphological analyses. The (0 0 1), (1 1 0), and (1 1 1) surfaces were investigated in terms of their possible terminations (here named alpha, beta, gamma, delta and epsilon), where the relations between their outermost coordination polyhedra, bond lengths, charge distribution, electronic and morphological properties were revealed. The results demonstrate that the (0 0 1) and (1 1 0) surfaces stand out as the most stables, with E-surf((001)-alpha) = E-surf((110)-gamma) = 0.08J/m(2). Concerning the electronic properties, it is observed that the (1 1 0) and (1 1 1) present alpha terminations with acceptor states, while the beta with donor states, making it possible to tune the system semiconducting behavior (n or p-type) via surface termination control. The Wulff construction was employed to show that (0 0 1), (1 1 0) and (1 1 1) surface stabilizations can produce cubic, dodecahedral and octahedral nanocrystal morphologies, respectively. By probing the depths of CsPbI3 surfaces, this research advances new concepts about the design and functionalization of perovskite halide, offering a crucial direction for experimental synthesis strategies. (AU) | |
| Processo FAPESP: | 20/01144-0 - Propriedades eletrônicas, estruturais dos compostos ABO4 (A = Ba, Ca, Cd, Sr e Pb e M = Mo e W) e modelagem das transformações morfológicas de suas nanopartículas |
| Beneficiário: | José Artigas dos Santos Laranjeira |
| Modalidade de apoio: | Bolsas no Brasil - Mestrado |
| Processo FAPESP: | 22/03959-6 - Estruturas bidimensionais para armazenamento de energia e sensores de gases: a teoria direcionada a experimentalistas e para a divulgação científica |
| Beneficiário: | Julio Ricardo Sambrano |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 22/16509-9 - Simulações computacionais de heteroestruturas baseadas em dicalcogenetos metálicos de transição, MXenos e novos alótropos do carbono |
| Beneficiário: | José Artigas dos Santos Laranjeira |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |