Pressure- and Aggregation-Induced Modulation of Linear and Nonlinear Optical Properties in a Push-Pull Chromophore: Insights from Computational Modelling

Key Points

• The research aims to explore how pressure and aggregation affect the optical properties of a specific chromophore in a molecular crystal.
• Conducted theoretical modelling of the push-pull chromophore under varying isotropic pressure conditions.
• Analyzed both linear and nonlinear optical responses among different pressure levels.
• Utilized computational techniques to simulate structural changes within the molecular crystal.
• Demonstrated that increasing isotropic pressure significantly alters both linear and nonlinear optical properties.
• Found distinct changes in optical behavior linked to the structural modifications of the chromophore.
• Revealed insights into the aggregation effects on the chromophore's optical responses.