| Texto completo | |
| Autor(es): |
Rosa, Guilherme Bonifacio
;
Ribeiro, Renan Augusto Pontes
;
San-Miguel, Miguel A.
;
Lacerda, Luis Henrique da Silveira
;
de Lazaro, Sergio Ricardo
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | COMPUTATIONAL MATERIALS SCIENCE; v. 243, p. 9-pg., 2024-06-05. |
| Resumo | |
Transition metal dichalcogenides are promising materials for the development of electronic devices. Among these materials, TiSe 2 stands out due to its superconductivity and charge density wave behavior, primarily reported in the literature. However, further studies on the influence of morphology and defects on their properties are still mandatory to predict TiSe 2 suitability correctly or to elucidate the chemical processes occurring on the surfaces. Here, we present a broad DFT/HSE06 investigation of the (001), (100), (101), (102), and (110) lowindex surfaces, discussing the surface stability and the structural, electronic and electrocatalytic potential of titanium diselenide. The results indicate that the surface energy increases according to Ti and Se cluster distortion degree and vacancy density, with more distorted/defective surfaces found with minor stability. The electronic structure and charge carrier features were also carefully evaluated, suggesting the investigated surfaces are potential alternatives to developing electronic devices and electrocatalysts. Finally, the available morphologies predicted in this work include reported and novel crystalline shapes for TiSe 2 , providing exciting insights into controlling the material ' s properties from morphological adjustments. (AU) | |
| Processo FAPESP: | 17/26105-4 - EMU concedido no processo 2016/23891-6 cluster computacional de alto desempenho |
| Beneficiário: | Alex Antonelli |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Equipamentos Multiusuários |
| Processo FAPESP: | 20/03780-0 - Estudo teórico-computacional de materiais semicondutores com potencial fotocatalítico |
| Beneficiário: | Luis Henrique da Silveira Lacerda |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 16/23891-6 - Modelagem computacional da matéria condensada |
| Beneficiário: | Alex Antonelli |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |