Dr. Peng's primary field of expertise is first-principles calculations of the electronic structures of a variety of materials and systems. The advantage of first-principles calculations is that the key properties and behaviors of physical systems, including energies, structural and electronic properties, can be readily predicted using Schrodinger’s Equation from Quantum Mechanics without having to rely on fitting parameters. First-principles calculations are also applicable to solving problems across various fields, ranging from physics and chemistry to biology and material sciences. They are playing an essential role in modern scientific research and explorations. 

Dr. Peng's 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 the atomic level.

Current research projects: 

·         First-principle calculations of electronic properties, strain effect and photo-chemical characteristics of group IV, III-V, II-VI nanowires, carbon nanotubes and graphene nanoribbons for potential application in nano-electronic devices.

·         Engineering and testing of Pt-catalyzed proton exchange membrane fuel cell via simulations.

·         Development and study of novel Earth-abundant photovoltaic materials for solar cell application.

·          Investigation of novel materials for photocatalysts and high capacity Li-ion battery electrodes.

    ·         Investigation of physical and photo-chemical properties of transition metal oxide catalysts. 

Research page: http://peng.faculty.asu.edu/