Graphenylene-Like Structures as a New Class of Multifunctional Materials Alternatives to Graphene

Martins, Nicolas F.; Fabris, Guilherme S. L.; Albuquerque, Anderson R.; Paupitz, Ricardo

doi:10.1007/978-3-031-07622-0_7

Cited by 2 publications

(1 citation statement)

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“…The presence of a huge dodecagonal pore, which measures 5.47 Å in diameter, 18 adds versatility to GP. This 2D nanostructure exhibits semiconductor behavior with a narrow direct band gap, 19 excellent transport, 20 and mechanical properties. 21 Such facts promote GP as a promising candidate for many applications, including electronic devices, 22 efficient hydrogen storage material, 23 and anodic features for Li-and Na-based batteries.…”

Section: ■ Introductionmentioning

confidence: 99%

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

Martins,

Laranjeira,

de Azevedo

et al. 2024

ACS Appl. Electron. Mater.

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Computational simulations based on density functional theory (DFT) were carried out to show that biaxial strain (ε; −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 (ε = 0 to −10%) and tensile (ε = 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 (ε = 0%) to 2.48 eV (ε = +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 (ε = −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.

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