Photophysics of Carbon Nanotubes Interfaced with Organic and Inorganic Materials
Smalley, Band gap fluorescence from individual single-walled carbon nanotubes, Science , [DOI: Karachevtsev, in: Photophysics of carbon nanotubes interfaced with organic and inorganic Materials, edited by I. Levitsky, W. Euler, V. Karachevtsev Springer, London, , p. Hong, S.
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Diao, A. Antaris, and H.
Dai, Carbon nanomaterials for biological imaging and nanomedicinal therapy, Therapy Chem. Siitonen, D. Tsyboulski, S. Bachilo, and R. Weisman, Dependence of exciton mobility on structure in single-walled carbon nanotubes, J. Kruss, A. Hilmer, J. Zhang, N. Reuel, B.
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Lee, X. Wang, L. Carlson, J. Smyder, B. Loesch, X. Tu, M. Zheng, and T. Krauss, Bright fluorescence from individual single-walled carbon nanotubes, Nano Lett. Kurnosov, V. Leontiev, A.
Linnik, O. Lytvyn, and V. Karachevtsev, Photoluminescence intensity enhancement in SWNT aqueous suspensions due to reducing agent doping: Influence of adsorbed biopolymer, Chem. Linnik, and V. Karachevtsev, Influence of cysteine doping on photoluminescence intensity from semiconducting single-walled carbon nanotubes, Chem. Cathcart, V. Nicolosi, J. Hughes, W. Blau, J. Kelly, S. Quinn, and J. Karachevtsev, A. Glamazda, A. Plokhotnichenko, V. Leontiev, and A.
McDonald, D. Svedruzic, Y. Kim, J. Blackburn, S.
Zhang, P. Over the years, we have developed a nonadiabatic excited-state molecular dynamics NA-ESMD framework that efficiently and accurately describes photoinduced phenomena in extended conjugated molecular systems. We use the fewest-switches surface hopping FSSH algorithm to treat quantum transitions among multiple adiabatic excited state potential energy surfaces.
Extended molecular systems often contain hundreds of atoms and involve large densities of excited states that participate in the photoinduced dynamics. This technique was successfully applied to study ultrafast excited state dynamics and spectroscopies in conjugated polyfluorenes , phenylene-ethynylenes , dendrimers , cycloparaphenylenes , chlorophylls , explosives and many other molecular materials. S ection Movies exemplifies examples of complex evolution of photoexcited wavefunctions in several systems. Design of hybrid perovskite materials for photovoltaics and optoelectronics. In our experimental-theory team at LANL has demonstrated a universally applicable fabrication strategy for the growth of millimeters scale crystals of hybrid perovskites.
Our device modeling and DFT calculations characterize charge dynamics at the interface of perovskites in order to aide in materials design and device engineering. Our follow up studies address photodegradation processes in perovskite solar cells.
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Our theory and experiments elucidate the atomistic origin of light-induced macroscopic degradation tracing this phenomenon to appearance to meta-stable charge trap states polarons and then utilize this knowledge to demonstrate photovoltaic devices stable with constant illumination. The theoretical follow up review aims to provide an interpretive and predictive framework for 3D and 2D layered hybrid perovskite optoelectronic properties. Energy and charge transport in macroscopic molecular assemblies. Following absorption or leading to emission of light quanta are fundamentals processes of energy e.
Faculty : Department of Chemistry : University of Rochester
Theoretical modeling of these phenomena in large molecular assemblies have evolved from a consideration of simple models to a more or less comprehensive description utilizing first principles calculations of underlining molecular using toward accessing device scale. We have been developing multiscale modeling toolbox for simulation of energy using Foester theory and charge carrier mobility using Marcus theory in soft electronic materials , to establish a set of structure-property relationships for rational design of such materials and to suggest new materials based on theoretical prediction.
Applications were done for small molecule-based organic photovoltaic materials and natural biological systems containing aromatic amino acid residues.