摘要
A computationally simple yet predictive multi-scale simulation scheme is introduced to estimate zero-field charge mobilities for amorphous OSC materials. A percolating charge model is utilized to describe inhomogeneity of hopping trajectories of carriers in amorphous media. The prediction scheme is composed of the following stages: quantum chemical calculation of Marcus inner sphere reorganization energies, molecular dynamics simulations of the amorphous condensed phase bulk structure, automated quantum chemical calculations of the electronic coupling for dimer pairs in the amorphous solid, and calculation of the Marcus theory charge hopping rates and an estimated bulk mobility using the Einstein relation, corrected for the inhomogeneous hopping network of the solid. Comparisons with independent experimental measurements of hole mobility for ten OSC compounds show that this approach gives good correlation between predictions and measurements suitable for ranking systems, and useful quantitative agreement. This low-cost model with minimal complexity is well-suited for incorporation into a virtual materials discovery framework for advanced OSC solutions.