Proceedings of nanoGe Fall Meeting19 (NFM19)
Publication date: 18th July 2019
Organic-inorganic heterojunction is a widely used architecture in technologically relevant materials such as light-emitting diodes, field-effect transistors and photovoltaic cells. For that reason, controlling the geometrical structure such as the molecular ordering and the molecular orientation at the interface is important for efficient charge transfer. Inspired by the previous study on the control of metal phthalocyanine (MPc) orientation on Si substrate [1], we performed first- principle studies on how the orientation of metal, namely Zn and Cu, phthalocyanine orientation on indium tin oxide (ITO) differs at the introduction of CuI substrate, as experimentally shown by Kim et al. [21]. We showed that the binding occurs between the metal atom in MPc and Cu at the surface of CuI. Furthermore, selective d-d orbital coupling between MPc and Cu-terminated CuI substrate causes CuPc, whose dx2-y2 orbital is half-filled, and ZnPc, whose dx2-y2 orbital is fully-filled, to adopt the “lying-down” and “standing-up” orientation, respectively.