Publications - Wang Materials Group

2024

Understanding and predicting adsorption energetics on monolayer transition metal dichalcogenides

Brian H. Lee, Jameela Fatheema, Deji Akinwande, Wennie Wang.
Under Review. [arXiv]

Effects of solvation and temperature on the Energetics of BiVO4 surfaces with varying composition for solar water splitting

Giacomo Melani, Wennie Wang, Francois Gygi, Kyoung-Shin Choi, Giulia Galli.
ACS Energy Lett. 9, 10, 5166–5171 (2024) [arXiv]

Nature of point defects in monolayer MoS₂ and the MoS₂/Au(111) heterojunction

Roozbeh Anvari and Wennie Wang.
J. App. Phys. 135, 174304 (2024). [arXiv]

2022

Influence of excess electrons on water adsorption on the BiVO₄(010) surface
Wennie Wang, Marco Favaro, Emily Chen, Lena Trotochaud, Hendrik Bluhm,
Kyoung-Shin Choi, Roel van de Krol, David E. Starr, Giulia Galli.
J. Am. Chem. Soc. 144, 37, 17173–17185 (2022).

2021

Investigation of Photoelectrodes for Solar Water Splitting at the Microscopic Scale
Wennie Wang, Andjela Radmilovic, Kyoung-Shin Choi, Giulia Galli.
Accounts of Chemical Research. 54, 3863–3872 (2021).

Lessons learned from first-principles calculations of transition metal oxides
Hien Vo*, Shenli Zhang*, Wennie Wang*, Giulia Galli.
J. Chemical Physics.154, 174704 (2021).

–> Special Collection: in honor of Women in Chemical Physics and Physical Chemistry

The impact of surface composition on the interfacial energetics and photoelectrochemical properties of BiVO₄Dongho Lee,* Wennie Wang*, Chenyu Zhou *, Xiao Tong, Mingzhao Liu, Guilia Galli,
Kyoung-Shin Choi.
Nature Energy. 6, 287-294 (2021).

–> Nature Energy News & Views – Ian D. Sharp, Nature Energy. 6, 217-218 (2021)
–> UChicago News: New research could boost a solar-powered fuel made by splitting water
–> Brookhaven National Lab Newsroom: Tuning Electrode Surfaces to Optimize Solar Fuel Production

2020

Can a PbCrO₄ photoanode perform as well as isoelectronic BiVO₄?
Ann E. Lindberg*, Wennie Wang*, Shenli Zhang, Giulia Galli, Kyoung-Shin Choi.
ACS Applied Energy Materials. 3, 9, 8658-8666 (2020).

PyCDFT: a Python package for constrained density functional theory
He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli.
J. Computational Chemistry. 41, 1859-1867 (2020).

–> Open-source code

The role of surface oxygen vacancies in BiVO₄Wennie Wang, Patrick Strohbeen, Dongho Lee, Chenyu Zhou, Jason Kawasaki, Kyoung-Shin Choi, Mingzhao Liu, Giulia Galli.
Chemistry of Materials. 32, 2899-2909 (2020).

First-principles study of transport in WO₃Wennie Wang, Youngho Kang, Hartwin Peelaers, Karthik Krishnaswamy, Chris G. Van de Walle.
Physical Review B. 101, 045116 (2020).

2018

First-principles Analysis of Radiative Recombination in Lead-Halide Perovskites
Xie Zhang, Jimmy-Xuan Shen, Wennie Wang, Chris G. Van de Walle.
ACS Energy Letters. 3, 2329-2334 (2018).

Carrier-induced absorption as a mechanism for electrochromism in WO₃_{Wennie Wang, Hartwin Peelaers, Jimmy-Xuan Shen, Chris G. Van de Walle.
MRS Communications. 8, 926-931 (2018).}

Impact of point defects on electrochromism in WO₃
Wennie Wang, Hartwin Peelaers, Jimmy-Xuan Shen, Anderson Janotti, Chris G. Van de Walle.
Proc. SPIE 10533, Oxide-based Materials and Devices IX. 10533C (2018)

2017

Phase transformations upon doping in WO₃Wennie Wang, Anderson Janotti, Chris G. Van de Walle.
J. Chemical Physics, 146, 214504 (2017).

2016

Role of oxygen vacancies in crystalline WO₃Wennie Wang, Anderson Janotti, Chris G. Van de Walle.
J. Materials Chemistry C, 4, 6641 – 6648 (2016).

2014

Multi-scale interlaminar fracture mechanisms in woven composite laminates reinforced with aligned carbon nanotubes
Sunny S. Wicks, Wennie Wang, Marcel R. Williams, Brian L. Wardle.
Composites Science and Technology. 100, 128-135 (2014).

Modeling and Testing the Mechanical Strength of Solar Cells
Felix Kaule, Wennie Wang, Stephan Schoenfelder.
Solar Energy Materials and Solar Cells. 120A, 441-447 (2014).