Power conversion efficiency of organic photovoltaic devices (OPV) is possible through better morphology control of the organic thin film layer during the fabrication process. Mathematical modeling and computational tools that can (a) predict the evolving three dimensional morphology within the active layer during the fabrication process and (b) characterize the structure and relate it with device properties would strengthen the pursuit of high power conversion efficiency devices. In this talk, I will discuss recently developed computational strategies that attempt to link fabrication process, nanostructure, and property of thin films OPV devices. The topics covered in this talk are:

• A modeling and computational framework that effectively acts like a virtual “stereological microscope” to visualize morphology evolution.
• An excitonic-drift-diffusion solver that virtually characterizes the morphology by computing the current-voltage curve.
• A suite of physically motivated morphology descriptors that encode the various physical processes which affect the total power conversion efficiency.