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

Author(s)

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

• Document type: Journal article
• Source: ACS APPLIED ELECTRONIC MATERIALS; v. 6, n. 4, p. 9-pg., 2024-03-29.

Abstract

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)

• FAPESP's process: 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 22/00349-2 - Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships in Brazil - Master