Abstract Title
Molecular Simulations for Organic Photovoltaic Self-Assembly
Additional Funding Sources
The project described was supported by the National Science Foundation via the Research Experience for Undergraduates Site: Materials for Society at Boise State University (Award No. DMR 1658076) and the National Science Foundation NSF CAREER (OPV) under Grant No. 1653954.
Abstract
The goal of this project is to help experimentalists choose ingredients and conditions for synthesizing solar cells made with organic molecules.The packing of molecules in organic photovoltaics (OPVs) influences charge transport and overall solar cell efficiency. We use molecular dynamics (MD) simulations to predict equilibrium morphologies of new candidate OPV ingredients. We develop new software in python for initializing, simulating, and analyzing these new compounds. The MD simulations provide predictions of molecular structure that can be used to infer model correctness and electronic properties. Optimal conditions for the self-assembly of ordered systems of ITIC and derivatives are identified. Conditions of interest for self assembly include temperatures around 300 K and densities in the range of 0.9 to 1.1. Overall we find the new models we create of ITIC, ITIC-F4, and CZTPTZ8FITIC to show promise in predicting structure of experimentally-relevant length scales and time scales, which should help to inform how charges move through materials made with these new organic semiconductors.
Molecular Simulations for Organic Photovoltaic Self-Assembly
The goal of this project is to help experimentalists choose ingredients and conditions for synthesizing solar cells made with organic molecules.The packing of molecules in organic photovoltaics (OPVs) influences charge transport and overall solar cell efficiency. We use molecular dynamics (MD) simulations to predict equilibrium morphologies of new candidate OPV ingredients. We develop new software in python for initializing, simulating, and analyzing these new compounds. The MD simulations provide predictions of molecular structure that can be used to infer model correctness and electronic properties. Optimal conditions for the self-assembly of ordered systems of ITIC and derivatives are identified. Conditions of interest for self assembly include temperatures around 300 K and densities in the range of 0.9 to 1.1. Overall we find the new models we create of ITIC, ITIC-F4, and CZTPTZ8FITIC to show promise in predicting structure of experimentally-relevant length scales and time scales, which should help to inform how charges move through materials made with these new organic semiconductors.
Comments
W1