The Condensed Matter Theory (CMT) research group (Jayanthi, Liu, and Yu) is engaged in computational studies based on semi-empirical and ab-initio methods with the goal of promoting new material design concepts for wide-ranging applications (e.g., nanoscale electronics, spintronic applications, efficient catalysts, improved electrode materials for batteries, etc.). Other research interests of this team include linear scaling algorithm for large-scale simulations, calculations of local electronic and dynamical properties through efficient real-space Green’s function methods, quantum charge transport calculations, and modeling growth through the Kinetic Monte Carlo (KMC) technique and the rate equation theory.
These theoretical techniques have successfully been applied to study: (i) the electromechanical responses in single-wall carbon nanotubes, (ii) magnetic responses in toroidal carbon nanostructures, (iii) the structure, stability, and electronic properties of the entire family of carbon clusters (fullerenes, bucky-diamond structures, cage structures, etc.), silicon carbide-based nanostructures (sheets, wires, tubes, clusters), and boron sheets, (iv) the growth mechanisms of thin films and carbon nanotubes, and (v) the design of novel two-dimensional materials.
The experimental condensed matter physics group of Dr. Sumanasekera focuses around the following topics: synthesis and characterizations of novel nanostructures; electronic properties of hydrogenated and fluorinated graphene; efficient energy conversions of waste heat using high figure of merit thermoelectric materials; thermionics based on doped nano-diamonds; phonon confinements in semiconducting nanowires; chemical sensors based on carbon-based nanostructures and oxide nanowires; novel electrode materials for Li-ion batteries, and conducting transparent electrodes for solar cell applications (Sumanasekera).
Dr. Mendes’ research group focuses on novel analytical tools based on integrated optics and surface waves for research on biomolecular films and interface phenomena, the spectroscopic investigation of physical/chemical properties of biomolecular films, and on the integration of nano-structured photonic devices with molecular assemblies for selective and sensitive transduction in chemical and biological materials. (Mendes).
Dr. Smadici’s research group focuses on magnetic properties of multi-layered magnetic thin films and super-lattices. His research lab is equipped with a magneto-optic Kerr effect (MOKE) set-up, a vibrating sample magnetometer (VSM), and a high-power ultrashort-pulse laser (Smadici).
- Chakram S. Jayanthi, Ph.D. (Indian Institute of Technology, Delhi)
- Shudun Liu, Ph.D. (Rutgers University)
- Sergio Mendes, Ph.D. (University of Arizona)
- Serban Smadici, Ph.D. (Columbia University)
- Gamini Sumanasekera, Ph.D. (Indiana University)
- Ming Yu, Ph.D. (Hokkaido Institute of Technology,Japan)
- Wei-Feng Huang , Ph.D. (University of Virginia)
- Coherent Treatments of the Self-Consistency and the Environment-Dependency in a Semi-Empirical Hamiltonian: Applications to Bulk Silicon, Silicon Surfaces, and Silicon Clusters, Phys. Rev. B 74, 155408 (2006).
- Geometric and Electronic Structures of Graphitic-like and Tubular Silicon Carbides: Ab-initioStudies, M. Yu, C.S. Jayanthi, and S.Y. Wu, ‘Phys. Rev. B82, 124027 (2010).
- Energetics, Relative Stabilities and Size-Dependent Properties of Nanosized Carbon Clusters of Different Families: Fullerenes, Bucky-Diamonds, Icosahedral, and Bulk-Truncated Structures, M. Yu, I. Chaudhuri, C. Leahy, S.Y. Wu, and C.S. Jayanthi, Journal of Chemical Physics 130, 184708 (2009).
- Stability and Mechanical Properties of Silicon Nanowires, Shudun Liu, C.S. Jayanthi, Zhenyu Zhang, and S.Y. Wu, Journal of Computational and Theoretical Nanoscience, Special Issue on Nanomorphology, Vol. 4, 275 (2007).
- Preferential growth of single-walled carbon nanotubes with metallic conductivity, Avetik R. Harutyunyan1 , Gugang Chen, Tereza M. Paronyan, Elena M. Pigos, Oleg A. Kuznetsov, Kapila Hewaparakrama, Seung Min Kim, Dmitri Zakharov, Eric A. Stach, and Gamini U. Sumanasekera, Science, 326 (5949), 116-120 (2009).
- Electrostatic deposition of graphene in a gaseous environment: a deterministic route for synthesizing rolled graphenes?, A. Sidorov D. Mudd, G. U. Sumanasekera, P. J. Ouseph, C. S. Jayanthi, Shi-Yu Wu, Nanotechnology, 20 (5), 55611 (2009).
- Large area synthesis of conical carbon nanotube arrays on graphite and tungsten foil substrates, S. Dumpala, J. B. Jasinski, G. U. Sumanasekera, M. K. Sunkara, CARBON, 49, 2725 (2011).
- Hypergolic fuel detection using individual single walled carbon nanotube networks, S. C. Desai, A. H. Willitsford, G. U. Sumanasekera, M. Yu, W. Q. Tian, C. S. Jayanthi, S. Y. Wu, JOURNAL OF APPLIED PHYSICS, 107 (11), 114509 (2010).
- Low-Loss Optical Waveguides for the Near Ultra-Violet and Visible Spectral Regions with Al2O3 Thin Films from Atomic Layer Deposition, Mustafa M. Aslan, Nathan A. Webster, Courtney L. Byard, Marcelo B. Pereira, Colin M. Hayes, Rodrigo S. Wiederkehr, and Sergio B. Mendes, Thin Solid Films (2010), 518, 4935-4940.
- Solid Immersion Lens at the Aplanatic Condition for Enhancing the Spectral Bandwidth of a Waveguide Grating Coupler, Marcelo B. Pereira, Jill S. Craven, and Sergio B. Mendes, Optical Eng (2010), 49, 124601.
- Broadband Spectroelectrochemical Interrogation of Molecular Thin Films by Single-Mode Electro-Active Integrated Optical Waveguides, Sergio B. Mendes, S. Scott. Saavedra, and Neal R. Armstrong, invited book chapter in "Optical Guided-Wave Chemical and Biosensors," Editors: Zourob, M. and Lakhtakia, A.; Springer-Verlag book series on Chemical Sensors and Biosensors (2010), ISBN 978-3-540-88241-1, 101-129.
- Investigations of the Q and CT Bands of Cytochrome c Adsorbed onto Alumina Surfaces Using Broadband Spectroscopy with Single-Mode Integrated Optical Waveguides, Rodrigo S. Wiederkehr, Geoffrey C. Hoops, Mustafa M. Aslan, Courtney L. Byard andSergio B. Mendes, J. Phys. Chem. C (2009), 113, 8306-8312.
- An Electroactive Fiber Optic Chip for Spectroelectrochemical Characterization of Ultra-Thin Redox Active Films, Brooke M. Beam, Neal R, Armstrong, and Sergio B. Mendes, Analyst (2009) 134, 454-459.