Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

Autor(es)

Martins, Nicolas ; Laranjeira, J. A. S. ; de Azevedo, Sergio ; Sambrano, Julio

• Tipo de documento: Artigo Científico
• Fonte: ACS APPLIED ELECTRONIC MATERIALS; v. 6, n. 4, p. 9-pg., 2024-03-29.

Resumo

Computational simulations based on density functional theory (DFT) were carried out to show that biaxial strain (epsilon; -10% to +10%) engineering is a smart choice to modify the main properties of the two-dimensional inorganic graphenylene-like silicon carbide (IGP-SiC). It was demonstrated that the compressive deformation leads to a buckling effect on the IGP-SiC; however, the planar configuration remains along the tensile strain. The IGP-SiC under both compressive (epsilon = 0 to -10%) and tensile (epsilon = 0 to +10%) regimes is thermally stable at 700 K, as unveiled by ab initio molecular dynamics simulations. By assessing the Raman spectrum, the E-2g modes are red-shifted with tensile strain, which is similar to the graphene's tendency. Also, tensile deformation reduces the band gap energy from 3.22 eV (epsilon = 0%) to 2.48 eV (epsilon = +10%), leading the IGP-SiC to a visible-light spectrum. On the other hand, the compressive regime induces an opening of the band-gap energy to 4.05 eV (epsilon = -10%). Other remarkable results for strained IGP-SiC are the photocatalytic properties maintained at biaxial strain because the band edges meet the oxidation and reduction standard potentials, especially for strain regimes from +4% to +10%. Besides this, the IGP-SiC under strain application is a suitable alternative in photocatalytic degradation and water desalination due to its good performance in all pH environments. (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: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• 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
• Processo FAPESP: 22/00349-2 - Performance da adsorção de CO no grafenileno inorgânico à base de SiC dopado com Fe, Co e Mn
• Beneficiário: Nicolas Ferreira Martins
• Modalidade de apoio: Bolsas no Brasil - Mestrado