Using DFT-based methods, many-body perturbation theory and modern alloy theory, we seek to understand novel materials with significant potential for photocatalytic activity and improved absorption of the solar spectrum. We also seek to extend the scope of application for many-body perturbation theory through development of approximate methodologies. Finally, in collaboration with experimental activities, we explore the fundamental characteristics of several nanomaterials systems including electron transport through nanoscale junctions and epitaxial graphene.
S.V. Aradhya, M. Frei, M.S. Hybertsen, and L. Venkataraman, Van der Waals Interactions in Metal-Organic Interfaces at the Single-Molecule Level, Nature Materials doi:10.1038/nmat3403, 2012.
Z.-L. Cheng, R. Skouta, H. Vazquez, J.R. Widawsky, S. Schneebeli, W. Chen, M.S. Hybertsen, R. Breslow, and L. Venkataraman, In situ Formation of Highly Conducting Au-C Contacts for Single Molecule Transport, Nature Nanotechnology 6, 353, 2011.
W. Kang and M.S. Hybertsen, Quasiparticle and Optical Properties of Rutile and Anatase TiO2, Physical Review B 82, 085203, 2010.
X. Shen , J. Wang, Y.A. Small, P.B. Allen, M.V. Ferneandez-Serra, M.S. Hybertsen, and J.T. Muckerman, Photocatalytic Water Oxidation Process at the GaN(1010)–Water Interface, Journal of Physical Chemistry C 114, 13695, 2010.
P. Sutter, M.S. Hybertsen, J.T. Sadowski, and E. Sutter, Electronic Structure of Few-Layer Epitaxial Graphene on Ru(0001), Nano Letters 9, 2654, 2009.