First Principle Studies of the Control of Metal Phthalocyanine Orientation on ITO
Andres Bethavan Situmorang a, Yeunhee Lee b, Jeong Won Kim c, Yong Hyun Kim a b
a Korea Advanced Institute of Science and Technology (KAIST), South Korea, Korea, Republic of
b Korea Advanced Institute of Science and Technology (KAIST), South Korea, Korea, Republic of
c Korea Research Institute of Standards and Science, South Korea, Daejeon, Korea, Republic of
nanoGe Fall Meeting
Proceedings of nanoGe Fall Meeting19 (NGFM19)
#OPV19. Organic Photovoltaics: recent breakthroughs, advanced characterization and modelling
Berlin, Germany, 2019 November 3rd - 8th
Organizers: Jörg Ackermann and Uli Würfel
Poster, Andres Bethavan Situmorang, 412
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.

© Fundació Scito
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