Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud Computing Environment

Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications in printed electronics. In order to discover new molecules in the heteroacene family that might show improved charge mobility, a massive theoretical screen of hole conducting properties of molecules was performed by using cloud computing environment. Over 7,000,000 structures of fused furans, thiophenes and selenophenes were generated and 250,000 structures were randomly selected to perform DFT (Density Functional Theory) calculations of hole reorganization energies. The lowest hole reorganization energy calculated was 0.0548 eV for a fused thioacene having 8 aromatics rings. Hole mobilities of compounds with the lowest 130 reorganization energy were further processed by applying combined DFT and MD (Molecular Dynamics) methods. The highest mobility calculated was 1.02 cm2/Vs and 9.65 cm2/Vs based on percolation and disorder theory, respectiv...