2017/05/04 by Michael J. Waters, Waters, Michael J., Daniel Hashemi +3
Engineering · Materials Science · #Conducting polymers and applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Organic Electronics and Photovoltaics
paper · pdf · doi:10.48550/arxiv.1705.02052
openalex publication_date 2017/05/04 · openalex created_date 2022/10/02 · openalex updated_date 2026/07/28
Exciton and polaron pair dissociation is a key functional aspect of\nphotovoltaic devices. To improve upon the current state of interfacial\ntransport models, we augment the existing classical models of dielectric\ninterfaces by incorporating results from ab initio calculations, allowing us to\ncalculate exciton and polaron binding energies more accurately. We demonstrate\nthe predictive capabilities of this new model using two interfaces: (i) the\nboron subphthalocyanine chloride (SubPc) and C60 interface, which is an\narchetype for many organic photovoltaic devices; and (ii) pentacene and silicon\n(100), which represents a hybrid between organic and inorganic semiconductors.\nOur calculations predict that the insertion of molecular dipoles at interfaces\ncan be used for improving polaron pair dissociation and that sharp transitions\nin dielectric permittivity can have a stronger effect on the polaron pair\ndissociation than even the electron-hole Coulomb interaction.\n