(Na0.60Ba0.70)Ga2Se4: An Infrared Nonlinear Optical Crystal Designed using AgGaSe2 as the Template.

Published in: Inorganic chemistry (2020)

A novel quaternary selenide (Na0.60Ba0.70)Ga2Se4 (1) obtained by a high-temperature method crystallizes in the non-centrosymmetric space group I4cm, and its structure features {[GaSe2]-}∞ chains. It exhibits phase-matchable second-harmonic generation responses with the largest intensity of 0.3 times that of AgGaS2, and its powder sample has a laser-induced damage threshold of ∼2.4 times that of AgGaS2. Discussion about its relationship with other highly related structures are addressed as well. Theoretical calculations are performed to analyze its electronic structure and optical properties.

Keyphrases

pet ct
high temperature
high resolution
density functional theory
molecular dynamics
molecular dynamics simulations
oxidative stress
molecularly imprinted