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Mark Hybertsen

Group Leader | Theory and Computation


  • Electronic structure theory
  • Many-body perturbation theory
  • Structure, electronic and optical characteristics
  • Structure and transport: Nanoscale junctions
  • Materials for photocatalysis and energy storage

CFN Research Activities

DFT-based methods and many-body perturbation theory form the core tool-box we use to understand the properties of materials from the atomic scale up. For example, we seek to understand the structure motifs that emerge at semiconductor aqueous interfaces in equilibrium, connect those interface structures to the energy level alignment between the semiconductor band edges and redox levels in the electrolyte and the implications of the structure motifs for electrocatalytic activity. Other exemplary nanomaterials systems we consider include electron transport through nanoscale junctions, electronic and optical properties of atomically thin 2D materials, and the interplay between phase formation and electrochemical characteristics of materials for energy storage applications.


  • B.A.: Reed College, 1980
    • Major: Physics
  • PhD: University of California, Berkeley, 1986
    • Theoretical Condensed Matter Physics
    • Dissertation Title: Exchange and Correlation in Semiconductors and Insulators

Professional Appointments

  • 2007 – present: Group Leader, Theory and Computation Group
    • Center for Functional Nanomaterials, Brookhaven National Laboratory
  • 2006 – 2015: Senior Physicist
    • Center for Functional Nanomaterials, Brookhaven National Laboratory
  • 2006 – present: Adjunct Senior Research Scientist
    • Center for Integrated Science and Engineering, Columbia University
  • Spring 2005: Adjunct Professor
    • Department of Electrical Engineering, Columbia University
  • 2003 – 2006: Senior Research Scientist
    • Department of Applied Physics and Applied Mathematics, Columbia University
  • 2001 – 2002: Consulting Member of Technical Staff
    • Semiconductor Photonics Research Department, Agere Systems
  • 1997 – 2001: Supervisor, Device & Materials Physics Group
    • Semiconductor Photonics Research Department
  • 1988 – 1997: Member of Technical Staff
    • Bell Laboratories
  • 1986 – 1988: Postdoctoral Member of Technical Staff
    • Bell Laboratories

Selected Publications & Research Highlights

F. Xu, L. Wu, Q. Meng, M. Kaltak, J. Hyang, J. L. Durham, M. Fernandez-Serra, L. Sun, A. C. Marshilok, E. S. Takeuchi, K. J. Takeuchi, M. S. Hybertsen and Y. Zhu, Visualization of Lithium-Ion Transport and Phase Evolution Within and Between Manganese Oxide Nanorods, Nature Communications, vol. 8 art. no. 15400, 201 7.

H.Y. Kim, M. S. Hybertsen and P. Liu, Controlled Growth of Ceria Nanoarrays on Anatase Titania Powder: A Bottom-up Physical Picture, Nano Letters, vol. 17, pp. 348-354, 2017 .

M. S. Hybertsen and L. Venkataraman, Structure-Property Relationships in Atomic-Scale Junctions: Histograms and beyond,  Accounts of Chemical Research, vol. 49, pp. 452-460, 2016.

N. Kharche, J. T. Muckerman and M. S. Hybertsen, First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces, Physical Review Letters, vol. 113, art. no. 176802, 2014. Erratum, vol. 118, art. no. 219902.

A. Chernikov, T. C. Berkelbach, H. M. Hill, A. Rigosi, Y. Li, O. B. Aslan, D. R. Reichman, M. S. Hybertsen, and T.F. Heinz, Non-hydrogenic exciton Rydberg series in monolayer WS2,  Physical Review Letters, vol. 113, art. no. 076802, 2014.

H. Vazquez, R. Skouta, S. Schneebeli, M. Kamenetska, R. Breslow, L. Venkataraman, and M. S. Hybertsen, Probing the Conductance Superposition Law in Single Molecule Circuits with Parallel Paths,  Nature Nanotechnology, vol. 7, 663-667, 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.

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.

Group leader Mark Hybertsen explains that his group works in collaboration with experimental colleagues to identify structures with particular functional capabilities.