[7p-N405-1~12] 16.1 Fundamental properties, evaluation, process and devices in disordered materials

1:30 PM - 1:45 PM JST(4:30 AM - 4:45 AM UTC)

[7p-N405-1] Evaluation of Polymer Optical Properties Using Density Functional Theory

〇Takayuki Nishio¹, Hiroya Nitta¹, Taku Ozawa¹ (1.JSOL Corp.)

Keywords:

polymer,density functional theory,oitical properties

This presentation proposes a novel method for evaluating the optical properties of polymers with both simplicity and high accuracy by combining SIESTA with the quantum chemistry solver Firefly. The difference in HOMO/LUMO gaps of the monomer is defined as the scissor shift and applied to refractive index analysis, enabling structural corrections. In the analysis of polyethylene, consistency with literature values was confirmed, and density corrections were performed for amorphous structures to achieve high accuracy. Future work will introduce additional application examples.