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Dr. Svetlana Kilina’s Research

FEATURED RESEARCH - POSTED ON FEB 02, 2016

Dr. Svetlana Kilina’s research and research of her group in the Department of Chemistry and Biochemistry is focused on numerical simulations of processes taking place at organic-inorganic interfaces in novel nanomaterials such as, quantum dots and carbon nanotubes, upon photoexcitation. Experimentally, this task is difficult because conventional spectroscopy cannot directly probe optically forbidden surface states. Research Dr. Kilina is leading aims to establish a theoretical description and a fundamental understanding of electro-optical properties of nano-composites, provide novel material design strategies, and suggest new technological applications ranging from optoelectronic devices and solar cells to bio sensors and bio-labels. To fulfill this goal, Dr. Kilina’s group works in close collaborations with experimentalists. For last five years, these collaborations gave their fruits in 43 papers published in peer-review journals and 38 invited talks at national and international conferences (22) and research institutions (16). During just last year, her group members alone have presented 11 talks and posters at national scientific meetings and 13 at local conferences, some of which were distinguished by awards. Dr. Kilina’s papers are published in well-respected scientific journals, including high-ranked journals, such as Chemical Review (impact factor 46), Nano Letters (impact factor 13), ACS Nano (impact factor 12), Physical Reviews Letters (impact factor 7.7) and Journal of Physical Chemistry Letters  (impact factor of 7.4). Research of her group has been highlighted in regional media, including the August-2012 issue of “It’s Happening at State” and April-2014 issues of “Spectrum” and “Fargo INFORUM”, as well as featured as a banner story on the NDSU website in 2012 and 2014, and at the Press Release by the American Institute of Physics in 2013. She was the first faculty at NDSU who was awarded by the Department of Energy Earlier Career Research Award and the first from ND who got the highly respected Sloan Research Award in Chemistry. Also Dr. Kilina’s research was distinguished by the ACS Open-Eye Outstanding Junior Faculty Award in Computational Chemistry and NDSU College Research Award. Two NSF grants were awarded (as PI and co-PI) to fund her research in 2014-2017.

Currently, Dr. Kilina’s group is pioneering in the development and adaptation of phonon-mediated non-adiabatic dynamics to nanostructures with complicated surface chemistry and interfaces. Using these methods, they predict how the electronic and optical properties of nanomaterials could be modified via chemical functionalization with organic dyes, conjugated polymers, DNA, etc. Three projects each focusing on a specific nanosystem and its properties critical for energy applications are conducted in her group now.

 

I) Surface chemistry in quantum dots (QDs). Combining the non-adiabatic time-domain DFT with the time-dependent density matrix technique, Dr. Kilina and her collaborators, Dr. Kilin and Dr. Kryjevski, have developed a new approach allowing for identifying conditions affecting radiative and nonradiative energy pathways and simulate, for the first time, time-resolved emission spectra of doped Si QDs. They also determined which form  – QD arrays or nanowires – maximizes the absorption and emission of Si and how that efficiency is affected by the interaction between QDs and their structural disorder. The role of surface ligands in ultrafast loss of photoexcitation to heat in QDs has been revealed (ACS Nano 2012, 2014, and 2015), and a connection between a slow energy relaxation (the phonon bottleneck) and Zeno effect in CdSe QDs has been established (Phys. Rev. Lett. 2013). In addition, Dr. Kilina’s simulations defined the thermodynamic conditions that govern the direction of a charge transfer in QDs passivated by metal-organic dyes (J. Phys. Chem. Lett. 2014). Dr. Kilina’s collaboration with experimental group of Dr. Hobbie from NDSU helps for practical realizations of DFT predictions and explanation of experimentally detected enhancement in ‘on’ time blinking time in closely packed Si QDs (ACS Nano 2015). Overall, this research of Dr. Kilina’s group is summarized in 17 publications, including recent review paper in Chem. Rev. 2015 and two papers published in ACS Nano 2015, as well as funded by the DOE Earlier Career Research Grant ($750000, 2012-2017).

 

(II) Rational design of metal-organic complexes with enhanced nonlinear absorption (NLA). Dr. Kilina closely work with the NDSU experimental group of Prof. W. Sun on studying NLA properties of Ir(III), Pt(II), and Ru(II) complexes with the goal of establishing the relationship between photophysics and molecular structure and developing a design procedure for this important class of photonic materials. DFT calculations complement experiments by providing insights on characters of optical transitions and their changes upon ligand modification. This work resulted in 11 peer-reviewed papers, with one having been featured on the cover of Dalton Transaction journal, and funded by NSF DMR grant ($463,000; 2014-2017).

 

(III) Morphology and optical response of chemically functionalized carbon nano-tubes (CNTs). Dispersion and chirality selectivity in CNTs via chemical functionalization offers a great promise for many CNT-based applications. Simulations performed in Dr. Kilina’s group provide insights into polymer and small molecule interactions with CNTs, addressing the question of how different molecular systems adsorbed on the tube surface affect optical response of CNTs. The most important results towards this project include DFT predictions on increase of emission intensity of CNTs via surface defects (Nano Lett. 2012), explanation of the mechanism of DNA nucleotide selectivity in interactions with CNTs of different chiralities (J. Phys. Chem. Lett. 2012), and revealing a violation of Franck-Condon approximation in CNTs (ACS Nano 2011). Totally, this project is resulted in 10 published papers and has been funded by NSF-CHE grant ($588,465; 2014-2017).

             

  

Published Scientific Manuscripts (20 out of 64)

Totally cited 1561 times, h-index=22 (21 since 2010)
Members of Dr. Kilina’s group are marked by * (IF=Journal Impact Factor)

1. B. Miller, N. Dandu*, R. J. Anthony, U. R. Kortshagen, D. M. Kroll, K. Velizhanin, S. Kilina, and E. K. Hobbie. Silicon Nanocrystal Interactions and Enhanced Ensemble Luminescence; ACS Nano 2015; DOI: 10.1021/acsnano.5b02676 (in press; ASAP);
2. J. Liu, S. Kilina, S. Tretiak, and O. Prezhdo. Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots; ACS Nano 2015, 9, 9106–9116 (IF 12.881)
3. S. Kilina, D. Kilin, and S. Tretiak. Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures. Chem. Rev. 2015, 15, 5929–5978; invited review article (IF=46,568, cited 1)
4. N. S. Makarov, P. C. Lau, C. Olson*, K. A. Velizhanin, K. M. Solntsev, K. Kieu, S. Kilina, S. Tretiak, R. A. Norwood, N. Peyghambarian, J. W. Perry; Two-Photon Absorption in CdSe Colloidal Quantum Dots Compared to Organic Molecules. ACS Nano 2014, 18, 12572–12586 (IF 12.881, cited 3)
5. S. Kilina, P. Cui*, S. A. Fischer, and S. Tretiak; Conditions for Directional Charge Transfer in CdSe Quantum Dots Functionalized by Ru(II) Polypyridine Complexes. J. Phys. Chem. Lett.  2014, 5, 3565–3576 (IF=7.458, cited 3)
6. S. Kilina, A. Neukirch, B. Habenicht, D. Kilin, and O. Prezhdo; Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots. Phys. Rev. Lett. 2013, 110, 180404-4 (IF=7.458, cited 27)
7. M. Hedrick*, M. L. Mayo*, E. Badaeva*, and S. Kilina; First Principle Studies of the Ground and Excited State Properties of Quantum Dots Functionalized by Ru(II)-Polybipyridine. J. Phys. Chem. C 2013, 117, 18216–18224 (IF=4.772, cited 7)
8. S. Kilina, N. Dandu*, E. Batista, A. Saxena, R. Martin, D. Smith, and S. Tretiak; Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers. J. Phys. Chem. Lett. 2013, 4, 1453–1459 (IF=7.458, cited 3)
9. Y. Li, N. Dandu*, R. Liu, L. Hu, S. Kilina, and W. Sun; Nonlinear Absorbing Cationic Iridium(III) Complexes Bearing Benzothiazolylfluorene Motif on the Bipyridine (N^N) Ligand: Synthesis, Photophysics and Reverse Saturable Absorption. ACS Appl. Mater. Interf. 2013, 5, 6556-70 (IF=6.723, cited 7)
10. R. Liu, N. Dandu*, Y. Li, S. Kilina, and W. Sun; Synthesis, Photophysics and Reverse Saturable Absorption of Bipyridyl Platinum(II) Bis-(arylfluorenyl-acetylide) Complexes. Dalton Trans. 2013, 42, 4398-4409 (featured article, cover page, back) (IF=4.1, cited 7)
11. M. Mayo*, Z. Q. Chen*, S. Kilina; Computational Studies of Nucleotide Selectivity in DNA–Carbon Nanotube Hybrids. J. Phys. Chem. Lett. 2012, 3, 2790-2797 (IF=7.4, cited 8)
12. S. Kilina, J. Ramirez, and S. Tretiak; Brightening of the lowest exciton in carbon nanotubes via chemical functionalization. Nano Lett. 2012, 12, 2306–2312 (IF=13.592, cited 13)
13. A. Furmanchuk, J. Leszczynski, S. Tretiak, and S. Kilina; Morphology and Optical Response of Carbon Nanotubes Functionalized by Conjugated Polymers. J. Phys. Chem. C 2012, 116, 6831-6840 (IF=4.772, cited 11)
14. T. Ahmed, S. Kilina, T. Das, J. Haraldsen, J. Rehr, and A. Balatsky; Electronic Fingerprints of DNA Bases on Graphene. Nano Lett. 2012, 12, 927–931 (IF=12.881, cited 23)
15. S. Kilina, K. Velizhanin, S. Ivanov, O. Prezhdo, S. Tretiak; Surface Ligands Increase Photoexci-tation Relaxation Rates in CdSe Quantum Dots. ACS Nano 2012, 6, 6515–6524  (IF=12.881, cited 41)
16. S. Fisher, A. Crotty, S. Kilina, S. Ivanov, S. Tretiak; Passivating Ligand and Solvent Contributions to the Electronic Properties of Semiconductor Nanocrystals. Nanoscale, 2012, 4, 904-914 (IF=7.394, cited 54)
17. S. Kilina, D. Kilin, V. Prezhdo, O. Prezhdo; Theoretical Study of Electron-Phonon Relaxation in PbSe and CdSe Quantum Dots: Evidence for Phonon Memory. J. Phys. Chem. C, 2011, 115, 21641-21651 (IF=4.772, cited 30)
18. J. Duque, H. Chen, A. Swan, A. Shreve, S. Kilina, S. Tretiak, X. Tu, M. Zheng, M and S. Doorn; Violation of the Condon Approximation in Semiconducting Carbon Nanotubes. ACS Nano 2011, 5, 5233-5241 (IF=12.881, cited 23)
19. A. Koposov, T. Cardolaccia, V. Albert, E. Badaeva*, S. Kilina, T. Meyer, S. Tretiak, and M. Sykora; Formation of Assemblies Comprising Ru-polypyridine Complexes and CdSe Nanocrystals Studied by ATR-FTIR Spectroscopy and DFT Modeling. Langmuir 2011, 27, 8377-8383 (IF=4.457, cited 20)
20. V. Albert, S. Ivanov, S. Tretiaky, and S. Kilina; Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology. J. Phys. Chem. C 2011, 115, 15793-15800 (IF=4.772, cited 44)

For more information, please visit Dr. Svetlana Kilina's group page.


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