Project title: Computer-aided design for organic light emitting materials

Organic molecular materials have high potential in fabricating efficient light emitting devices (OLED). In particular, the development of OLED towards a new generation of flat panel display technology is highly attractive for display industries not only in Hong Kong but also all over the world. To reach the  goal, organic materials with long lifetime and high luminescent efficiency are desired to synthesize and could be achieved through design for optimal molecular materials.

Today? material design is no longer in a way of ?ook and look? Computer-aided materials design becomes an active area. The proposed research here will conduct high-level first-principle calculations on basis of the powerful computational facilities including super computers available in City University of Hong Kong. The detailed information obtained from the computation will include electronic structures of molecular systems, interfacial metal-organic interaction, doping and transport. We aim at theoretically revealing the nature of highly efficient luminescence and electron-transport of organic molecules so as to develop a theoretical approach for designing optimal molecular materials. Such an approach is expected t o provide the guiding principles for the selection of superior materials for the fabrication of highly efficient and stable OLEDs.

Supervisor: Prof R Q Zhang (aprqz@cityu.edu.hk)

Suitable for: M.Phil. or Ph.D.