Study of Electric Donors and Electric Acceptors in Photoactive Layers Using Computational Simulations

Computational simulations of molecules used in active layers in photovoltaic cells have shown substantial promise in the design of those cells.

Despite their potential, the practical applications of molecular dynamics and its simulations are limited due to considerable cost and their low performance in efficiency and accuracy.

In this paper, electron donors and acceptors in photoactive layers are modeled and studied using computational simulations. In this paper, open-source molecular editing programs with an auto-optimization feature that can calculate the theoretical values of a molecule’s physicochemical properties are used to model the nano-scaled compounds. The tools allow users to build virtually any molecule and optimize its geometry according to various force field options.