الملخص الإنجليزي
Abstract :
Alkali metal (M Li, Na, K)-doped silicon carbide nanosheets (M@SiCNs) have been theoretically investigated to evaluate their geometries, stabilities and nonlinear optical responses through density functional theory.
Computationally determined interaction energies confirm the stability of newly designed M@SiCNs materials.
The nature of the interactions between alkali metals and SiCNs is explored by non-covalent interaction (NCI) analysis.
The doping of alkali metals on silicon carbide nanosheet has led to a maximum of 62% reduction in the E(H–L) gap.
The isomer K@SiCNs-III has a maximum hyperpolarizability (βo) of
7.7×104 au in comparison with that of undoped SiCNs.
The frequency-dependent SHG and EOPE are also determined.
The value of 4.47×108 au is observed for ESHG, while for induced dc-Kerr effect the value is 3.96×109 au.
Furthermore, these structures have a high nonlinear quadratic refractive index of 1.32×10–14 au.
The significant NPA charges, low ionization potential values,
higher chemical softness values, low excitation energies and DOS spectra justify the heightened NLO response.
The TD-DFT study shows that these complexes have λmax in the visible and near-IR regions.
This work may provide valuable guidelines for designing new silicon carbide-based materials with enhanced NLO response.
