The exploratory research proposed here aims at feasibility study that will lead to development of theoretical and computational tools for rational design of optimized nonlinear optical materials with enhanced two-photon absorbing (TPA) properties. Their applications have many uses, including (but are not limited to) compact ultrafast switching devices, in both all-optical and electrooptical design schemes. The proposed project fulfills the goals of the CCF Division by extending fundamental capabilities in computer science and engineering with advances from theoretical chemistry and computational materials science. The new NLO materials will enable photonic elements for computing and communications hardware that operates at the speed of light and can be tightly integrated with conventional semiconductor-based electronic elements. Over the past few years the PI and his collaborators pioneered in application of timedependent Density Functional Theory methods to simulate two-photon absorption spectra and have shown the unprecedented accuracy of this approach. Therefore, the PI is well positioned to start work on development of new nonlinear optical materials and the computational tools necessary to design these materials. His capability is fortified through ongoing collaboration with experimentalists at CREOL, the recognized National leader in nonlinear optical materials characterization, and a college within the PI*s home institution.
The scientific merit of this proposal is in the use of proven Time-Dependent Density Functional Theory (TD-DFT) techniques for understanding the underlying principles and development of the practical applications in the computational design of NLO materials. New tools for computer-assisted materials design will be created and validated. More importantly, the new qualitative insights into correlations between electronic and molecular structure and NLO properties will be discovered using existing concepts. Specifically, this project will accomplish: 1) development of an efficient and practical scheme for NLO properties calculations; 2) validation of this scheme against high-level ab-initio and the published experimental data; 3) integration of research and education.
The broader impact of this project will include the the feasibility of TD-DFT for the rational design of novel materials for fast photonic and optoelectronic switching devices, which open the venuesfor the progress in other nonlinear optical material applications, including 3D memory devices in TPA regime, optical power limiting applications, up-converted lasing, chemical and biological sensing, bio-imaging, photodynamic therapy for cancer treatment, etc. The new materials will allow accelerated development of new hardware for HPC systems, portable on-board processors, and enhanced household multimedia devices. The proposed research provides graduate and postdoctoral students with a solid and advanced interdisciplinary education in the overlapping areas between computer science and engineering, chemistry, physics, optics and materials; areas where more trained scientists are needed. Two graduate students, already working on this project belong to underrepresented groups. The educational component of the project will make undergraduate chemistry more exciting, dynamic and visual through the use of computer graphics.
