Polysulfide Anions [Sx]2- (x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials.
Small
; 20(26): e2310423, 2024 Jun.
Article
em En
| MEDLINE
| ID: mdl-38263809
ABSTRACT
Infrared nonlinear optical (IR NLO) materials play significant roles in laser technology. The novel functional building units (FBUs) are of great importance in constructing NLO materials with strong second harmonic generation (SHG). Herein, polysulfide anion [Sx]2- (x = 2, 3, 4, 5) units are investigated on NLO-related properties and structure-performance relationships. Theoretical calculations uncover that the [Sx]2- (x = 2, 3, 4, 5) units are potential IR NLO FBUs with large polarizability anisotropy (δ), hyperpolarizability (ß) and wide HOMO-LUMO gap. Fourteen crystals including [Sx]2- (x = 2, 3, 4, 5) units are calculated and analyzed. The results show that these units can result in a wide IR transmittance range, significant SHG effects, wide band gap Eg (Na2S4 Eg = 3.09 eV), and large birefringence Δn [BaS3 (P21212) Δn = 0.70]. More importantly, it is highlighted that the crystal materials including with [Sx]2- (x = 2, 3, 4, 5) groups are good candidates for the exploration of the outstanding IR NLO materials.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Small
/
Small (Weinh., Internet)
/
Small (Weinheim. Internet)
Assunto da revista:
ENGENHARIA BIOMEDICA
Ano de publicação:
2024
Tipo de documento:
Article