Title

Material Property Design for Energy Applications

Speaker

Prof. Shengbai Zhang

Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, USA

Time

10:00am, July 23, 2010

Place

Room 9004 at the HFNL building

Abstract

The discovery of new materials or new material properties holds the key for new technology breakthroughs. This is especially true for breakthroughs in renewable energy research and development. First-principles modeling and simulation can provide important insights in this endeavor, which otherwise can be difficult to obtain directly from experiment. In this talk, I will discuss how to modify the electronic properties of zinc oxide to achieve p-type conductivity for transparent electronics by charge uncompensated co-doping. I will also introduce a chemical co-doping concept that can optimize both the band gap and band alignment of titanium dioxide for water splitting. The material property design also applies to graphene nanoribbons for which the invisible Kekulé structure plays a vital role in thermodynamically stable passivation of the edge states by hydrogen.