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Predictive Modeling for Nanoscale System Using First-principles Calculations

 

  

Dr. Peng Xihong (彭细洪)

Department of Applied Sciences and Mathematics

Arizona State University, USA

Email: xihong.peng@asu.edu

 

 Abstract:First-principles quantum mechanical calculations are applicable to a wide variety of research fields, ranging from physics to chemistry, biology, engineering and material science and are playing an essential role in today’s scientific research and development in both academics and industry. The success of electronic structure calculations was recognized with the Nobel Prize in Chemistry in 1998. Today’s rapidly increasing computing power enables first-principles calculations to be implemented in many more areas, such as understanding complex biological processes, designing molecules for medical applications, engineering molecular and nano electronic devices.

In this talk, I will outline our recent applications of first-principles calculations to semiconducting nanostructures and several other collaborative projects. The research area of nanoscale semiconductor structures has attracted extensive research efforts over the past decades, due to their potential applications in nanoelectronics, such as light-emitting diodes, field-effect transistors, inverters, photovoltaic cells, and nanoscale sensors. We have studied a variety of nanostructures such as quantum dots, nanowires, carbon nanotubes, and graphene nanoribbons and obtained a fundamental understanding of strain effect on the structural and electronic properties in those semiconducting nanostructures. In the second part, I will introduce our extended research efforts to the areas, such as Pt-catalyzed proton-exchange-membrane fuel cells, metal hydrides for hydrogen storage, and ceria catalytic effect on carbon monoxide removal.

About the speaker:

Dr. Xihong Peng is an Assistant Professor in Department of Applied Sciences and Mathematics at Arizona State University (ASU), Polytechnic campus. Her research field is first principles electronic structure calculations. She has applied first principles methods to investigate physical and chemical properties of various nanostructures and organic/inorganic molecules, such as magnetic cobalt quantum dots, carbon nanotubes, graphene nanoribbons, Si/Ge quantum dots/nanowires, GaAs/InAs nanowires, organic fluorophores, and pesticides. Her current research at ASU focused on semiconducting nanostructure materials and energy related topics.

Dr. Xihong Peng received Ph. D in Physics from Rensselaer Polytechnic Institute, New York, in 2007, and her B.S. in Physics from Beijing Normal University, China, in 2000. She was a Visiting Assistant Professor in Skidmore College, New York, for the academic year 2007-2008 and joined ASU in fall 2008.

Date&Time: May 24, 2012 (Thursday), 16:00 – 17:00
Location: 606 Conference Room



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