First Principle calculations of the internal conversion and intersystem crossing rates of IDIC, Y6, and PC₇₀BM.

Key Points

• The research aims to calculate the internal conversion and intersystem crossing rates of specific organic solar cell materials.
• Developed a fully quantum mechanical, first-principles framework for analysis.
• Applied calculations to specific organic materials: IDIC, Y6, and PC$_{70}$BM.
• Examined processes occurring within donor and acceptor domains and their interfaces.
• Identified key rates of internal conversion and intersystem crossing for the materials studied.
• Provided insights into how these processes impact organic solar cell efficiency.