Substrate suppression of oxidation process in pnictogen monolayers

Autor(es)

Freire, Rafael L. H. ; de Lima, F. Crasto ; Fazzio, A.

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 26, n. 12, p. 7-pg., 2023-10-04.

Resumo

2D materials present an interesting platform for device designs. However, oxidation can drastically change the system's properties, which need to be accounted for. Through ab initio calculations, we investigated freestanding and SiC-supported As, Sb, and Bi mono-elemental layers. The oxidation process occurs through an O2 spin-state transition, accounted for within the Landau-Zener transition. Additionally, we have investigated the oxidation barriers and the role of spin-orbit coupling. Our calculations pointed out that the presence of SiC substrate reduces the oxidation time scale compared to a freestanding monolayer. We have extracted the energy barrier transition, compatible with our spin-transition analysis. Besides, spin-orbit coupling is relevant to the oxidation mechanisms and alters time scales. The energy barriers decrease as the pnictogen changes from As to Sb to Bi for the freestanding systems, while for SiC-supported, they increase across the pnictogen family. Our computed energy barriers confirm the enhanced robustness against oxidation for the SiC-supported systems. 2D materials present an interesting platform for device designs. (AU)

• Processo FAPESP: 17/02317-2 - Interfaces em materiais: propriedades eletrônicas, magnéticas, estruturais e de transporte
• Beneficiário: Adalberto Fazzio
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 20/14067-3 - Nano-Heteroestruturas Bidimensionais: Simulações DFT e Machine Learning de Interfaces Interagentes
• Beneficiário: Rafael Luiz Heleno Freire
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 19/20857-0 - Materiais bidimensionais e fases topológicas: predição e controle de suas propriedades
• Beneficiário: Felipe David Crasto de Lima
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado