| Texto completo | |
| Autor(es): |
Araujo, Raiane S.
;
Rodrigues Jr, Jose J.
;
Alencar, Marcio A. R. C.
;
Rafique, Jamal
;
Saba, Sumbal
;
Abegao, Luis M. G.
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | PHOTONICS; v. 11, n. 3, p. 17-pg., 2024-03-01. |
| Resumo | |
This study investigates the potential of a set of pseudo-stilbene and azobenzene molecular structures to become optical frequency converters for optical communications based on a detailed exploration of the first-order molecular hyperpolarizability (beta HRS), which is the microscopic counterpart of second harmonic generation (SHG). beta HRS values were obtained via quantum chemical calculations using the Gaussian 16 software package in solvent and gas-phase media at different wavelengths, i.e., 1064 nm, 1310 nm, and 1510 nm. The latter two wavelengths are of particular interest for optical communications. Our study focused on discerning how the molecular structure influences the beta HRS response, explicitly highlighting the influence of the azomethine group (CH=N). The results revealed that the molecular planarity, affected by this group, plays a crucial role in modulating the optical properties. The highest beta HRS value in a solvent medium using the CAM-B3LYP/6-311+G(2d,p) level of theory achieved in this work was around 1400 x10-30cm4startvolt-1, four orders of magnitude higher than KDP (0.2 x10-30cm4startvolt-1), which is a reference in SHG experiments at 1064 nm. The highest calculated beta HRS value at the same level of theory and solvent at 1310 nm and 1550 nm was 631 x 10-30cm4startvolt-1 and 456 x 10-30cm4startvolt-1, respectively. All these values belong to molecular structures with azo-coupling with donor (4-NMe2) and acceptor (4 '-NO2) peripheral groups, designated as AB-3. (AU) | |
| Processo FAPESP: | 23/11153-4 - Espectroscopia óptica não-linear em materiais bidimensionais e em heteroestruturas verticais de van der Waals |
| Beneficiário: | Raiane Sodré de Araújo |
| Modalidade de apoio: | Bolsas no Brasil - Programa Fixação de Jovens Doutores |