报告时间：2012年10月23日（星期二）上午10:00

报告地点：生物楼学术报告厅

报告人：Dr.Patrick Rinke

Fritz-Haber-Institut der Max-Planck-Gesellschaft,
Faradayweg 4-6, 14195 Berlin, Germany 

报告人简介：

Scientificcurriculum

Since 　　　　　Group Leader, Fritz-Haber-Institut der Max-Planck-

Nov 2009　 　　 Gesellschaft, Theory Dept. (PI: Matthias Scheffler)

2007 - 2009 　　 Post-doctoral scholar at Materials Dept., University ofCalifornia Santa Barbara (PI: Chris G. Van de Walle)

2003 – 2007 　　 Research Associate, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Dept. (PI: Matthias Scheffler)

1999 - 2002 　　 Doctor of Philosophy (PhD), University of York, England(Thesis adviser: Rex Godby)

1998 - 1999 　　 Master of Science (MSc), University of York, England(Thesis adviser: Rex Godby)

Scholarshipsand Prizes

2009　　　  　 Outstanding Postdoctoral Research Achievement Award –Solid State Lighting & Energy Center, UCSB

2007 - 2009 　　DFG (German Science Foundation) research scholarship

2003 　　　　　Thesis Prize - Institute of Physics (UK) ComputationalPhysics Group

2001 - 2002 　　DAAD (German Academic Exchange Service) annual PhDresearch scholarship (HSP III)

2001 – 2002　　W. W. Smith foundation scholarship (York, UK)

1999 – 2002　 　EPSRC (Engineering and Physical Science ResearchCouncil (UK)) PhD studentship

1998 - 1999 　　DAAD annual MSc research scholarship

报告摘要：

Hybrid inorganic/organic systems have opened up new opportunities for the development of (opto)electronic and photovoltaic devices due to their potential of achieving synergy by combining the best features of two distinct material classes. With view to optoelectronic applications, ZnO is currently being investigated as the inorganic component. However, the rich phase diagram of the common polar ZnO surfaces [1] makes the growth, characterization and the theoretical description of the organic/ZnO interface a challenge task.

Here we use density-functional theory in combination with ab initio thermodynamics [2] to develop an atomistic understanding of the ZnO surface phase diagram and organic/ZnO interfaces. In this approach externally controlled factors like temperature or partial pressures are introduced through the atomic chemical potentials. However, the role of the electron chemical potential (or Fermi level) for surfaces has so far been ignored. For the O-polar (000-1) surface I will demonstrate that electrons (holes) from bulk donor (acceptors) can stabilize hitherto overlooked structures that do not fulfill the electron counting rule, which usually results in no net surface charge and in a semiconducting surface. For prototypical adsorbates like pyridine [3] or 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquino-dimethane (F4TCNQ), I will discuss our model for the interface structure and elucidate the role of the ZnO Fermi level on the level alignment at these hybrid interfaces. I will also address the limitations of common density functionals and show how they can be overcome by using exact-exchange based functionals or quasiparticle energy calculations [4].

* This work was performed in collaboration with Y. Xu, O. Hofmann, N. Moll, B. Bieniek, C. Freysoldt and M. Scheffler.

References

[1] C. W？ll, Prog. Surf. Sci. 82, 55 (2007).

[2] K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2001).

[3] O. T. Hofmann, J.-C. Deinert, Y. Xu, P. Rinke, J. St？hler, M. Wolf,
and M. Scheffler, submitted to Advanced Materials

[4] C. Freysoldt, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 103, 056803 (2009) 

报告联系人：于晓（9997）