Dr. Wang’s research interest is in developing ab initio electronic structure calculation methods and applying these methods to material design, discovery, and mechanistic understanding.  He has developed about a dozen algorithms and methods from linear scaling large-scale simulations to high-accuracy GW methods.  He is the author of several large software packages, including the open source code PEtot.  He has worked on semiconductor alloys, defects, interface, and surface problems.  He developed methods to calculate the electronic structures and optical properties of nanosystems containing tens of thousands of atoms.  He has studied the quantum confinement effect, Auger effect, charge transfer and surface passivations of nanocrystals.

Within JCAP, Dr. Wang’s work is focused on light-absorbing materials, interface, and catalytic processes.  He has studied the effects of defects in various types of light-absorbing materials.  In collaboration with experimental groups, he proposed different ways to engineer the band gap of light absorbers.  He has investigated the interface layer, band alignment, and conducting mechanism of protection layer.  His group has developed an approach to study the defects in amorphous materials, which are often used as the protection layer in JCAP device.  He will study catalytic processes of oxygen evolution and CO2 reduction using ab initio calculations.


Selected Publications

Huang, Y., Kang, J., Goddard, W., Wang, L.-W. Density functional theory based neural network force fields from energy decompositions. Phys. Rev. B 99, 064103, DOI: https://doi.org/10.1103/PhysRevB.99.064103 (2019).

Zheng, F, Wang, L.-W. Large polaron formation and its effect on electron transport in hybrid perovskites. Energy & Environmental Science, DOI: 10.1039/C8EE03369B (2019).

Huang, Y., Chen, Y., Cheng, T., Wang, L.-W., Goddard, W. Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning. ACS Energy Letters, DOI: 10.1021/acsenergylett.8b01933 (2018).

Ma, J. and Wang, L.-W. The Nature of Electron Mobility in Hybrid Perovskite CH3NH3PbI3. Nano Letters, DOI: 10.1021/acs.nanolett.7b00832 (2017).

Zheng, F., Pham, H. H., Wang, L.-W. The effects of c-Si/a-SiO2 interface atomic structure on its band alignment: an ab initio study. Physical Chemistry Chemical Physics, DOI: 10.1039/C7CP05879A (2017).

Pham, H. H., Cheng, M.-J., Frei, H. & Wang, L.-W. Surface Proton Hopping and Fast-Kinetics Pathway of Water Oxidation on Co3O4 (001) Surface. ACS Catalysis, 6(8), 5610-5617, DOI: 10.1021/acscatal.6b00713 (2016).

Ma, J. & Wang, L. W. Nanoscale Charge Localization Induced by Random Orientations of Organic Molecules in Hybrid Perovskite CH3NH3PbI3. Nano Letters 15, 248-253, DOI: 10.1021/nl503494y (2015).

Pham, H. H. & Wang, L. W. Oxygen vacancy and hole conduction in amorphous TiO2. Physical Chemistry Chemical Physics 17(1), 541-550, DOI: 10.1039/c4cp04209c (2015).

Chen, S. Y., Narang, P., Atwater, H. A. & Wang, L. W. Phase Stability and Defect Physics of a Ternary ZnSnN2 Semiconductor: First Principles Insights. Advanced Materials 26, 311-315, DOI: 10.1002/adma.201302727 (2014).

Chen, S. Y. & Wang, L. W. Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution. Chemistry of Materials 24, 3659-3666, DOI: 10.1021/cm302533s(2012).

For a complete list of publications, see JCAP publications page.


Additional Information

Computational Material Science and Nano Science Group:  http://cmsn.lbl.gov/