Xihong Peng's Computational
Research Group



Dr. Xihong Peng

Associate Professor in Physics
Science and Mathematics Faculty
School of Letters and Sciences
Arizona State University
Polytechnic Campus

Address: 7001 E. Williams Field Rd.
Mesa, AZ 85212, USA
Phone: (480)727-5013
Fax: (480)727-1236
Email: xihong.peng@asu.edu

Peng's CV

Updated in Nov. 2014




Our research group at ASU Polytechnic Campus performs first-principles electronic structure calculations to explore novel materials and seek their application in nanoelectronics and renewable energies, as well as to gain a fundamental understanding of the materialsí properties at the atomic level.


Key Research Interests


  • First-principle calculations of electronic properties, strain effect and photo-chemical characteristics of group IV, III-V, II-VI nanowires, carbon nanotubes, graphene and phosphorene 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.