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Jeff Neaton

Facility Director,Theory of Nanostructured Materials Facility, jbneaton@lbl.gov, 510.486.4527

 

 

Research Interests
I seek to develop theories of nanoscale materials and phenomena with the aim to guide and explain experiments. A broad array of “first-principles” simulation tools is drawn upon for this work, most of which are based on density functional theory (DFT). First-principles methods are atomic-scale computational approaches with the ability to predict measurable properties of materials with good accuracy from scratch, i.e., through solution of the quantum mechanics of a system of interacting electrons in a field of nuclei. In recent years these methods have emerged as a reliable nanoscopic probe of materials properties. My group works with a variety of techniques (both first principles and more approximate), including static DFT-based methods for ground-state and associated linear-response properties, tight-binding, GW and other methods for excited-state properties, and steady-state scattering-state approaches to electron transport at finite bias. With this flexible toolset, we explore and understand a wide variety of structural, electronic, vibrational, and transport properties of nanostructures.

Selected Current Projects
I have several ongoing projects, including applications for understanding the metal-organic interface; single-molecule junction charge transport and nanotube electronics; energy conversion in nanomaterials, particularly in the context of photovoltaic device operation; chemical contributions to SERS; and the discovery and characterization of new nanoscale materials and assemblies. I am involved in the Helios Solar Energy Research Center at LBNL, and I am also actively developing web-based graphical user interfaces for Foundry software in collaboration with COINS NSF center on the UC-Berkeley campus, and with funding from the Network for Computational Nanotechnology. These areas strongly overlap with other programs in the Molecular Foundry, build novel expertise and capabilities, and connect with other important initiatives within Berkeley Lab, such as Helios.

Examples of some specific projects (in various stages of completion) are:
• First-principles studies of charge transport in single-molecule junctions
• Level alignment and excited-states of organic molecules at metal contacts
• Chemical contributions to surface-enhanced Raman spectroscopy
• Semiconductor nanowires and nanoscale interfaces for photovoltaic applications
• Transition metal oxides for photovoltaic and fuel cell applications
• Ligand effects on electronic structure in nanoparticle assemblies

Selected Publications

  • B. Chandra, J. Bhattacharjee, Y. W. Son, M. Purewal, Y. Wu, M. Huang, T. Heinz, P. Kim, J. B. Neaton, and J. Hone, “Molecular-Scale Quantum Dots from Carbon Nanotube Heterojunctions”, Nano Letters 9, 1544 (2009)
  • S. Y. Quek, M. Kamenetska, M. L. Steigerwald, H. J. Choi, S. G. Louie, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, “Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction”, Nature Nanotechnology 4, 230 (2009)
  • R. Jasti, J. Bhattacharjee, J. B. Neaton, and C. R. Bertozzi, “Synthesis, Characterization, and Theory of [9]-, [12]-, and [18] Cycloparaphenylene: Carbon Nanohoop Structures”, J. Am. Chem. Soc. 130, 17646 (2008)
  • J. Sau, J. B. Neaton, H. J. Choi, S. G. Louie, and M. L. Cohen, “Electronic Energy Levels of Weakly Coupled Nanostructures: C60-Metal Interfaces”, Phys. Rev. Lett 101, 026804 (2008)
  • Z. Wu, J. B. Neaton, and J. C. Grossman, “Quantum Confinement and Electronic Properties of Tapered Silicon Nanowires”, Phys. Rev. Lett. 100, 246804 (2008)
  • S. Y. Quek, L. Venkataraman, H. J. Choi, S. G. Louie, M. S. Hybertsen, and J. B. Neaton, “Amine-Au Linked Single-Molecule Junctions: Experiment and Theory”, Nano Lett. 7, 3477 (2007)
  • S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, “Negative Differential Resistance in Transport through Organic Molecules on Silicon”, Phys. Rev. Lett. 98, 066807 (2007)
  • J. B. Neaton, M. S. Hybertsen, and S. G. Louie, “Renormalization of molecular electronic levels at metal-molecule interfaces,” Phys. Rev. Lett. 97, 216405 (2006)
  • J. B. Neaton, K. H. Khoo, C. Spataru, and S. G. Louie, “Electronic transport and optical properties of carbon nanostructures from first principles,” Comp. Phys. Comm. 169, 1 (2005).
  • J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, “First-principles study of spontaneous polarization in multiferroic BiFeO3”, Phys. Rev. B 71, 014113 (2005)
  • J. B. Neaton and K. M. Rabe, “Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices”, Appl. Phys. Lett 82, 1586 (2003).
  • J. B. Neaton and N. W. Ashcroft, “Pairing in dense lithium”, Nature (London) 400, 141 (1999).

Education
2000 Ph.D., Physics, Cornell University
1995 B.S., Summa Cum Laude, Physics, University of Minnesota

Previous Positions
2003-2005 Postdoctoral Fellow, The Molecular Foundry,
LBNL Visiting Scholar, Department of Physics, UC – Berkeley 2000-2003
Postdoctoral Fellow, Department of Physics, Rutgers University

Links to pertinent websites
http://nanotheory.lbl.gov/index.html
Helios
nanoHUB
Scientific Cluster Support at LBNL

A U.S. Department of Energy National Laboratory Operated by the University of California

ucoos

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