Computation of energy disorder in organic semiconductors

The distribution of energy levels (energy disorder) determines charge transport in organic thin films. An accurate computation of the disorder is therefore one of the key ingredients for reliable bottom-up device simulations. The combination of FIESTA (GW calculations of the isolated-molecule energy levels) and MESCal (classical MicroElectrostatic calculation of environmental effects) provide an accurate and efficient way to describe charge transport levels in complex molecular environments. Output: Energy disorder in a pristine and heterogeneous (e.g. guest-host) system. Authors: Jing Li, Gabriele D'Avino, Xavier Blase (CNRS Grenoble) and Ivan Duchemin (CEA Grenoble).