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Photo of Wang, Wennie
Office Location: CPE 4.450

Wennie Wang

Assistant Professor

Research Group Website

Educational qualifications

Postdoctoral Scholar, University of Chicago (2018-2021)
Ph.D., Computational Materials, University of California, Santa Barbara (2018)
B.S., Materials Science and Engineering, Massachusetts Institute of Technology (2013)


First-principles computational methods of extended systems for a microscopic understanding of optical, electronic, and transport properties in energy sustainability technologies.

Computational Engineering of Optoelectric Materials

Our group utilizes and deploys computational methods to engineer the optical, electronic, and transport properties of materials in energy sustainability technologies. Enabled by high performance computing (HPC), we seek to elucidate and predict the materials properties at the microscopic level using first-principles calculations, drive the exploration of novel materials platforms, and create strategies that directly couple to experiments. In particular, we look to understand and harness defects in materials for optoelectronic devices. Research in the group is highly interdisciplinary and draws upon fields such as chemical engineering, materials science, and solid-state physics.

Current research goals are focused on catalysis, energy conversion, and next-generation computing applications.

Throughout our research and teaching efforts, we strive to create and foster a diverse, equitable, and inclusive environment.

Honors & Awards

APS March Meeting Ken Hass Outstanding Student Paper Award for Industrial Applications Runner-up (2018)
MRS Fall Graduate Student Award finalist, Silver Award (2017)
Excellence in Research Fellowship (UCSB Institute for Energy Efficiency) (2017-2018)
NSF Graduate Research Fellow (NSF GRFP) (2014)
Holbrook Foundation Fellowship (UCSB Institute for Energy Efficiency) (2013-2014) 

Selected Publications

  • H. Vo*, S. Zhang*, W. Wang*, G. Galli, “Lessons learned from first-principles calculations of transition metal oxides.” J. Chem. Physics. (2021) Special Collection: in honor of Women in Chemical Physics and Physical Chemistry. 154, 174704 (2021) [doi: 10.1063/5.0050353]

  • D. Lee,* W. Wang*, C, Zhou *, X. Tong, M. Liu, G. Galli, K.-S. Choi. “The impact of surface composition on the interfacial energetics and photoelectrochemical properties of BiVO4 .” Nature Energy. 6, 287 (2021)[doi: 10.1038/s41560-021-00777-x] [UChicago News release][BNL news release]

  • A. Lindberg*, W. Wang*, S. Zhang, G. Galli, K.-S. Choi. “Can a PbCrO4 photoanode perform as well as isoelectronic BiVO4?” ACS Appl. Energy Mater. (2020) [doi: 10.1021/acsaem.0c01250]

  • H. Ma, W. Wang, S. Kim, M.H. Cheng, M. Govoni, G. Galli. “PyCDFT: a Python package for constrained density functional theory.” J. Comp. Chem. 41, 1859 (2020) [doi: 10.1002/JCC.26354] [open-source code]

  • W. Wang, P. Strohbeen, D. Lee, C. Zhou, J. Kawasaki, K.-S. Choi, M. Liu, G. Galli. “The role of surface oxygen vacancies in BiVO4.” Chemistry of Materials. 32, 2899-2909 (2020). [doi: 10.1021/acs.chemmater.9b05047]

  • W. Wang, Y. Kang, H. Peelaers, K. Krishnaswamy, C.G. Van de Walle. “First-principles study of transport in WO3.” Phys. Rev. B. 101, 045116 (2020). [doi: 10.1103/PhysRevB.101.045116]

  • X. Zhang, J.X. Shen, W. Wang, C.G. Van de Walle. “First-principles Analysis of Radiative Recombination in Lead-Halide Perovskites.” ACS Energy Letters. 3, 2329-2334 (2018). [doi: 10.1021/acsenergylett.8b01297]

  • W. Wang, H. Peelaers, J.X. Shen, C.G. Van de Walle. “Carrier-induced absorption as a mechanism for electrochromism in WO3.” MRS Communications. 8, 926-931 (2018), [doi:10.1557/mrc.2018.115]

  • W. Wang, H. Peelaers, J.X. Shen, A. Janotti, C.G. Van de Walle. “Impact of point defects on electrochromism in WO3.” Proc. SPIE 10533, Oxide-based Materials and Devices IX; 10533C (2018), [doi: 10.1117/12.2303688]

  • W. Wang, A. Janotti, C.G. Van de Walle. “Phase transformations upon doping in WO3.” J. Chem. Phys., 146, 214504 (2017), [doi: 10.1063/1.4984581]

  • W. Wang, A. Janotti, C.G. Van de Walle. “Role of oxygen vacancies in crystalline WO3.” J. Mat Chem. C, 4, 6641 – 6648 (2016), [doi: 10.1039/C6TC01643J]