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Amanda Neukirch

CNLS Postdoctoral Research Associate
Theoretical Division T-1/CNLS

Computational Materials Science

Amanda Neukirch

Office: TA-3, Bldg 1690, Room 123
Mail Stop: B256
Phone: (505) 606-0478
Fax: (505) 665-2659

ajneukirch@lanl.gov
home page

Research highlight
  • Excited State Molecular Dynamics
  • Density Functional Theory
  • Spin Orbit Coupling
  • GW Method
 Educational Background/Employment:
  • B.S. (2007) Physics and Math, University of Nebraska-Lincoln
  • M.A. (2010) Physics, University of Rochester
  • Ph.D. (2014) Physics, University of Rochester

Research Interests:

  • Ab initio modeling of organometal halide perovskties for photovoltaic applications:The continued use of fossil fuels as our predominant source of energy poses a potentially large economic, political, and environmental security threat to this country. Sunlight is arguably the most plentiful source of clean energy capable of sustaining continued economic growth. While reasonable efficiency has been achieved for solar cell devices using single-crystalline materials such as silicon, the manufacturing processes, in terms of both materials and fabrication techniques, can be prohibitively expensive. The need for an affordable, clean, and abundant source of energy has generated large amounts of research in a variety of solution processed organic and hybrid organic-inorganic solar cells. A relative newcomer to the field of solution processed photovoltaics is the lead halide perovskite solar cell. In the last 5 years, the efficiencies of devices made from this material have increased from 3.5% to nearly 20%. Despite the rapid development of organic-inorganic perovskite solar cells, a thorough understanding of the fundamental photophysical processes driving the high performance of these devices is severely lacking. The majority of the research efforts to date have been predominantly focused on device development, with limited studies on charge carrier dynamics in CH3NH3PbI3 perovskite materials. A clear understanding of the charge generation and transport mechanisms in perovskite solar cells will provide valuable feedback to guide the materials design and device engineering.I use state-of-the-art electronic structure techniques in order to characterize charge dynamics at the interface of perovskites in order to aide in materials design and device engineering.

Selected Recent Publications:

  1. W. Nie, J.C. Robert, R. Asadpour, H. Tsai, A.J. Neukirch, S. Tretiak, H.L. Wang, A. Alam, J.J. Crochet, A. Mohite, High efficiency millimeter scale single crystalline perovskite solar cell,Science.(conditionally accepted).
  2. A.J. Neukirch, O.V. Prezhdo, J.P. Lewis, Calculated photoisomerization efficiencies of functionalized azobenzene derivatives in solar energy materials: azo-functional organic linkers for porous coordinated polymers, Journal of Physics: Condensed Matter, (In press).
  3. A.J. Neukirch, D.M. Neumark, M.F. Kling, O.V. Prezhdo, Transient absorption spectroscopy for the detection of multiexciton states in semiconductor quantum dots,Optics Express. 22(21), 26285 (2014).
  4. J. Liu , A.J. Neukirch, O.V. Prezhdo, Non-radiative electron-hole recombination in silicon clusters: Ab inito nonadiabatic molecular dynamics, Journal of Physical Chemistry C. 118, 20702 (2014).
  5. A.J. Neukirch, L.C. Shamberger, E. Abad, B.J. Haycock, H. Wang, J. Ortega, O.V. Prezhdo, J.P. Lewis, Nonadiabatic ensemble simulations of cis-stilbene and cis-azobenzene photoisomerization,Journal of Chemical Theory and Computation. 10(1), 14 (2014).
  6. A.J. Neukirch, K. Hyeon-Deuk, O.V. Prezhdo, A Time-Domain Ab intio view of excitation dynamics in quantum dots, Coordination Chemistry Reviews. 161 263-264 (2014).
  7. J. Liu, A.J. Neukirch, O.V. Prezhdo,Phonon-induced pure-dephasing of luminescence, multiple exciton generation and fission in silicon clusters, Journal of Chemical Physics. 139, 164303 (2013).
  8. A.V. Akimov, A.J. Neukirch, O.V. Prezhdo,Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces, Chemical Reviews. 113 (6), 4496 (2013).
  9. S.V. Kilina, A.J. Neukirch, B.F. Habenicht, D.S. Kilin, O.V. Prezhdo,Quantum Zeno effect rationalizes the phonon bottleneck in semiconductor quantum dots, Physical Review Letters.110, 180404 (2013).
  10. H.H. Wei, C.M. Evans, B.D. Swartz, A.J. Neukirch, J. Young, O.V. Prezhdo, T.D. Krauss,Colloidal semiconductors quantum dots with tunable surface composition, Nano Letters. 12(9), 4465 (2012).
  11. A.J. Neukirch, Z. Guo, O.V. Prezhdo,Time-domain ab initio study of phonon-induced relaxation of plasmon excitations in silver quantum dots, Journal of Physical Chemistry C.116, 15034 (2012).
  12. P. Zabawa, A. Wakim, A. Neukirch, C. Haimberger, N.P. Bigelow, A.V. Stolyarov, E.A. Pazyuk, M. Taminis, R. Ferber,Near-dissociation photoassociative production of deeply bound NaCs molecules, Physical Review A.82, 040501(R) (2010).
  13. S.A. Hilbert, A. Neukirch, C.J.G.J. Uiterwaal, H. Batelaan,Exploring temporal and rate limits of laser-induced electron emission, Journal of Physics B.42, 141001 (2009).
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