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
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