A Simple Index for Characterizing Charge Transport in Molecular Materials.
While advances in quantum chemistry have rendered the accurate prediction of band alignment relatively straightforward, the ability to forecast a noncrystalline, multimolecule system's conductivity possesses no simple computational form. Adapting the theory of classical resistor networks, we develop an index for quantifying charge transport in bulk molecular materials, without the requirement of crystallinity. The basic behavior of this index is illustrated through its application to simple lattices and clusters of common organic photovoltaic molecules, where it is shown to reproduce experimentally known performances for these materials. This development provides a quantitative computational means for determining a priori the bulk charge transport properties of molecular materials.
†Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States.
Nicholas E
NE
Jackson
†Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States.
Brett M
BM
Savoie
†Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States.|‡Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Lin X
LX
Chen
†Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States.
Mark A
MA
Ratner
charge transport; computational screening; noncrystalline; organic semiconductors; resistor theory