(C<sub>4</sub>H<sub>6</sub>N<sub>3</sub>O)(HSO<sub>4</sub>): A Cytosinium Bisulfate with Large Birefringence and Moderate Second Harmonic Generation Effect Produced via Combining a Promising Planar Nonlinear Optical-Active Motif with a Tetrahedral Group
Meng-Han Lv, Shu‐Fang Li, Jing Wang, Jiaxin Wang, Ru‐Ling Tang, Hongbo Huang, Bingbing Zhang, Dong Yan
Abstract
Investigating novel nonlinear optical (NLO) active units serves as a valuable method for broadening the research landscape of NLO materials. This study showcases the potential of the cytosinium cation (C 4 H 6 N 3 O) + as a novel NLO-active motif through theoretical calculations. The title compound exhibited a wide band gap of 3.85 eV, along with a moderate second harmonic generation (SHG) response of 1.65 times that of KH 2 PO 4 (KDP) and significant birefringence of 0.47. Its exceptional optical properties are primarily attributed to the synergy interaction between cations and anionic groups in the asymmetric unit.
Topics & Concepts
ChemistrySecond-harmonic generationBirefringenceAnalytical Chemistry (journal)CrystallographyOpticsOrganic chemistryLaserPhysicsNonlinear Optical Materials ResearchPhotorefractive and Nonlinear OpticsCrystal Structures and Properties