PI Institution: Yale University
The objective of this research is the continued development of methods to describe quantum dynamics in extended semiconductor nanostructures, and the application of these methods to explore ultrafast quantum dynamical phenomena associated with photoinduced electronic excitations in TiO2 and ZnO nanostructures. The project includes the characterization of photoinduced electron-hole pair relaxation pathways in functionalized semiconductor surfaces; the investigation of photoexcitation methods for laser manipulation of electronic relaxation; and the integration of the proposed research with an outreach educational program for minority students.
Intellectual Merit: The approach is based on rigorous computational approaches combining ab initio DFT molecular dynamics and quantum dynamics simulations of electronic relaxation in fully atomistic models of functionalized TiO2 and ZnO surfaces.
Broad Impact: The resulting theoretical developments will impact studies of quantum dynamics in semiconductor nanostructures in a wide range of applications in molecular electronics, photooptic devices, imaging and memory units as well as in photocatalysis, electrochemistry and artificial photosynthesis based on semiconductor materials with common photoinduced electronic excitations. The proposed outreach educational program naturally broadens the participation of underrepresentative minorities in the physical sciences, benefits the educational infrastructure at Yale by creating a multidisciplinary frontier research opportunity for students from various academic departments, and creates a cyber-platform interface for the rapid exchange and distribution of research findings, software developments and pedagogical materials.
