Theoretical Study on the Excited State Properties of Complex Nana/biosystems

Description

This project aims to theoretically simulate and model Si nanoparticles adsorbing various biological molecules. The biomolecules of interest include glucose, lactate, urea, glutamate/glutamine, and vitamin. Special attention will be paid to examining the structure relaxation, charge transport, and optical properties of the excited state of the complex nano/biosystems to explore the new trend and new physics involved in the adsorption processes. The excited state study of complex molecular systems is especially challenging for conventional computational approaches, because of the enormous computational costs. Prof Frauenheim’s group in Germany developed the time-dependent density-functional-based tight-binding method (TD-DFTB), which is capable of dealing with these complex systems. Thus, this project will adopt the TD-DFTB method for systematically revealing both ground states and excited states of the nano/biosystems and investigating their detailed structural, dynamic, and absorption/emission spectrum properties. For simulating the complex biomolecular circumstance, the weak-interaction between compounds and solvent molecules will be considered.The success of the project will complement the on-going experimental work at CityU on the biosensitivity of semiconductor nanostructures, and guide the design of biomedical materials and optoelectronics in more accurate and economic ways.