Hierarchical Modeling of the Nonlinear Optical Response of Composite Materials Based on Tetrathiafulvalene Derivatives

Abstract

The presented work concerns computational investigations of the physical properties of composite materials based on polymer matrix and nonlinear optical (NLO) active chromophores. The structural, electronic, and optical properties of selected tetrathiafulvalene (TTF)-based chromophores have been calculated using quantum chemical methods. The polymer matrix changes the physical properties of the inserted chromophores influencing their optical parameters. To explain the mechanism of the NLO signal occurrence from the composites based on poly(methyl methacrylate) (PMMA) matrix and TTF chromophores, their structures are modeled using the classical molecular dynamics. In consequence, the structural properties of the composites are discussed according to the NLO requirements. By developing the theoretical model based on a discrete multipole local field approach, the impact of polymer matrix on the optical properties of chromophores is explained.

Keywords

• NLO
• molecular dynamics
• DFT calculations
• TTF derivatives