报告题目：Computational materials research for applications in nano-semiconductors and Li-ion batteries

报告人：Xihong Peng

报告时间：2019年5月31日（星期五）上午9:00

报告地点：西大楼I区108

报告摘要：

First-principles electronic structure calculations are applicable to solving problems across various fields, ranging from physics, chemistry to material sciences and engineering. They play an essential role in modern scientific research and explorations. In the past years, our group have built and used physics-based predictive models and first-principles calculations to investigate a variety of nanostructures and material systems. In this talk, I will outline our research in two areas, understanding/engineering nano-semiconductors for nano-electronics and development of novel materials for application in Li-ion batteries.

Semiconductor nanostructures have attracted extensive research efforts over the past few decades due to their potential application in nanotechnology. These nanomaterials such as nanowireshave a potential to make revolutionary changes in science and technology because reduction in the device size not only enables a higher speed and computing power, but also helps reduce device form factors. We have explored how size, surface passivation and mechanical strain affect the properties of nano-semiconductors and obtained a picture on the interplay of size, passivation and strain on the electronic properties of nanomaterials.

Li-ion batteries are widely used as power devices. Current typical anode material is graphite. Other Group IV elements such as Si has been considered as a replacement to graphite due to its higher energy capacity. However, bulk Si undergoes large volume change during lithiation process which leads to Si pulverization. New materials such as clathrates - open framework structures attract research interests. We explored these clathrates structures as next generation anode in Li-ion batteries via vigorous collaborations with experimentalists.

报告人简介：

Xihong Peng is an Associate Professor in Physics, College of Integrative Sciences and Arts at Arizona State University Polytechnic campus. Her research interests are to explore novel materials and seek their application in nanoelectronics and renewable energies, as well as to gain a fundamental understanding of the materials’ properties at an atomic level. She has applied physics-based computational methods to investigate a wide range of materials, including group IV, III-V II-VI semiconductor nanostructures, organic/inorganic molecules, and novel materials for applications in fuel cells, photovoltaics, photocatalysts, Li-ion batteries, and hydrogen storage.

Prof. Peng received her Ph. D in Physics from Rensselaer Polytechnic Institute, New York, in 2007. She was a Visiting Assistant Professor in Skidmore College, New York, for the academic year 2007-2008 before joining ASU Polytechnic campus in fall 2008.